2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzamide

C27H21ClF2N6O3 — CID 138403919

IUPAC2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzamide
SMILESCC1=C2C(=O)N=C([C@@H](CNC(=O)c3ccc(-n4cnn(C)c4=O)cc3Cl)c3cccc(F)c3)N=C2C(F)C=C1
InChIInChI=1S/C27H21ClF2N6O3/c1-14-6-9-21(30)23-22(14)26(38)34-24(33-23)19(15-4-3-5-16(29)10-15)12-31-25(37)18-8-7-17(11-20(18)28)36-13-32-35(2)27(36)39/h3-11,13,19,21H,12H2,1-2H3,(H,31,37)/t19-,21?/m0/s1
InChIKeyYEJWXDAXWIOLBK-ZQRQZVKFSA-N
MW550.95 g/mol
LogP3.48
Rot. Bonds6

About 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzamide

2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzamide (PubChem CID 138403919) has the molecular formula C27H21ClF2N6O3 and a molecular weight of 550.95 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzamide
PubChem CID138403919
Molecular FormulaC27H21ClF2N6O3
Molecular Weight550.95 g/mol
Exact Mass550.13
IUPAC Name2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzamide
SMILESCC1=C2C(=O)N=C([C@@H](CNC(=O)c3ccc(-n4cnn(C)c4=O)cc3Cl)c3cccc(F)c3)N=C2C(F)C=C1
InChIInChI=1S/C27H21ClF2N6O3/c1-14-6-9-21(30)23-22(14)26(38)34-24(33-23)19(15-4-3-5-16(29)10-15)12-31-25(37)18-8-7-17(11-20(18)28)36-13-32-35(2)27(36)39/h3-11,13,19,21H,12H2,1-2H3,(H,31,37)/t19-,21?/m0/s1
InChIKeyYEJWXDAXWIOLBK-ZQRQZVKFSA-N
XLogP3.48
TPSA110.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.95
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzamide with MolForge

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Related Compounds

US10189819, Example 101
CID 138403911
US10189819, Example 102
CID 138403912
US10189819, Example 103
CID 138403913
US10189819, Example 111
CID 138403920
US10189819, Example 95
CID 138403905
US10189819, Example 97
CID 138403907
US10189819, Example 100
CID 138403910
5-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-4-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 91890704
3-[1-(2-Chloro-5-fluorobenzoyl)piperidin-4-YL]-4-(4-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890711
3-[1-(2-Chloro-6-fluorobenzoyl)piperidin-4-YL]-4-(4-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91890713
5-[1-(2-chlorobenzoyl)piperidin-3-yl]-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
CID 137299476
4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-(3-aminopropyl)benzamide
CID 122428881

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzamide (CID 138403919) is 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzamide is CC1=C2C(=O)N=C([C@@H](CNC(=O)c3ccc(-n4cnn(C)c4=O)cc3Cl)c3cccc(F)c3)N=C2C(F)C=C1.
What is the InChIKey of 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzamide?
The InChIKey is YEJWXDAXWIOLBK-ZQRQZVKFSA-N. The full InChI is InChI=1S/C27H21ClF2N6O3/c1-14-6-9-21(30)23-22(14)26(38)34-24(33-23)19(15-4-3-5-16(29)10-15)12-31-25(37)18-8-7-17(11-20(18)28)36-13-32-35(2)27(36)39/h3-11,13,19,21H,12H2,1-2H3,(H,31,37)/t19-,21?/m0/s1.
What are the key properties of 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzamide?
2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzamide has a molecular weight of 550.95 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 138403919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).