4QI

(4R)-2-[(1,3-benzoxazol-2-yl)amino]-4-(4-chloro-1H-pyrazol-5-yl)-4,6,7,8-tetrahydroquinazolin-5(1H)-one

Created: 2021-07-13
Last modified:  2021-09-29

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Chemical Details

Formal Charge0
Atom Count42
Chiral Atom Count1
Bond Count46
Aromatic Bond Count15
2D diagram of 4QI
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Chemical Component Summary

Name(4R)-2-[(1,3-benzoxazol-2-yl)amino]-4-(4-chloro-1H-pyrazol-5-yl)-4,6,7,8-tetrahydroquinazolin-5(1H)-one
Systematic Name (OpenEye OEToolkits)(4~{R})-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloranyl-1~{H}-pyrazol-5-yl)-4,6,7,8-tetrahydro-1~{H}-quinazolin-5-one
FormulaC18 H15 Cl N6 O2
Molecular Weight382.804
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Clc1cn[NH]c1C1N=C(NC=2CCCC(=O)C1=2)Nc1nc2ccccc2o1
SMILESCACTVS3.385Clc1cn[nH]c1[CH]2N=C(NC3=C2C(=O)CCC3)Nc4oc5ccccc5n4
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)nc(o2)NC3=NC(C4=C(N3)CCCC4=O)c5c(cn[nH]5)Cl
Canonical SMILESCACTVS3.385 Clc1cn[nH]c1[C@@H]2N=C(NC3=C2C(=O)CCC3)Nc4oc5ccccc5n4
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc2c(c1)nc(o2)NC3=N[C@H](C4=C(N3)CCCC4=O)c5c(cn[nH]5)Cl
InChIInChI1.03 InChI=1S/C18H15ClN6O2/c19-9-8-20-25-15(9)16-14-11(5-3-6-12(14)26)21-17(23-16)24-18-22-10-4-1-2-7-13(10)27-18/h1-2,4,7-8,16H,3,5-6H2,(H,20,25)(H2,21,22,23,24)/t16-/m1/s1
InChIKeyInChI1.03 ORBGGGFENULXFO-MRXNPFEDSA-N

Related Resource References

Resource NameReference
PubChem 156600308