HQ7

5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid

Created: 2018-07-16
Last modified:  2019-07-17

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count1
Bond Count68
Aromatic Bond Count12
2D diagram of HQ7
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Chemical Component Summary

Name5-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5H)-yl]-5-oxopentanoic acid
Systematic Name (OpenEye OEToolkits)5-[(5~{R})-5-[(7-fluoranyl-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-5~{H}-1,6-naphthyridin-6-yl]-5-oxidanylidene-pentanoic acid
FormulaC26 H30 F N3 O5
Molecular Weight483.532
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1c(OC)nc4c(c1)C(C(=O)Nc3cc2CCC(c2c(c3)F)(C)C)N(CC4)C(CCCC(O)=O)=O
SMILESCACTVS3.385COc1ccc2[CH](N(CCc2n1)C(=O)CCCC(O)=O)C(=O)Nc3cc(F)c4c(CCC4(C)C)c3
SMILESOpenEye OEToolkits2.0.6CC1(CCc2c1c(cc(c2)NC(=O)C3c4ccc(nc4CCN3C(=O)CCCC(=O)O)OC)F)C
Canonical SMILESCACTVS3.385 COc1ccc2[C@@H](N(CCc2n1)C(=O)CCCC(O)=O)C(=O)Nc3cc(F)c4c(CCC4(C)C)c3
Canonical SMILESOpenEye OEToolkits2.0.6 CC1(CCc2c1c(cc(c2)NC(=O)[C@H]3c4ccc(nc4CCN3C(=O)CCCC(=O)O)OC)F)C
InChIInChI1.03 InChI=1S/C26H30FN3O5/c1-26(2)11-9-15-13-16(14-18(27)23(15)26)28-25(34)24-17-7-8-20(35-3)29-19(17)10-12-30(24)21(31)5-4-6-22(32)33/h7-8,13-14,24H,4-6,9-12H2,1-3H3,(H,28,34)(H,32,33)/t24-/m1/s1
InChIKeyInChI1.03 BENOEPUDOPGLCP-XMMPIXPASA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4100286
PubChem 87055114
ChEMBL CHEMBL4100286