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

C26H20ClFN6O2 — CID 138403911

IUPAC2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCC1=C2C(=O)N=C(C(CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3ccccc3)N=C2C(F)C=C1
InChIInChI=1S/C26H20ClFN6O2/c1-15-7-10-21(28)23-22(15)26(36)33-24(32-23)19(16-5-3-2-4-6-16)12-29-25(35)18-9-8-17(11-20(18)27)34-13-30-31-14-34/h2-11,13-14,19,21H,12H2,1H3,(H,29,35)
InChIKeyAAMLASPOQSBLSQ-UHFFFAOYSA-N
MW502.94 g/mol
LogP4.04
Rot. Bonds6

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

2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 138403911) has the molecular formula C26H20ClFN6O2 and a molecular weight of 502.94 g/mol. Its IUPAC name is 2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID138403911
Molecular FormulaC26H20ClFN6O2
Molecular Weight502.94 g/mol
Exact Mass502.13
IUPAC Name2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCC1=C2C(=O)N=C(C(CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3ccccc3)N=C2C(F)C=C1
InChIInChI=1S/C26H20ClFN6O2/c1-15-7-10-21(28)23-22(15)26(36)33-24(32-23)19(16-5-3-2-4-6-16)12-29-25(35)18-9-8-17(11-20(18)27)34-13-30-31-14-34/h2-11,13-14,19,21H,12H2,1H3,(H,29,35)
InChIKeyAAMLASPOQSBLSQ-UHFFFAOYSA-N
XLogP4.04
TPSA101.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.94
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 137028369
US10189819, Example 102
CID 138403912
US10189819, Example 103
CID 138403913
US10189819, Example 109
CID 138403919
US10189819, Example 111
CID 138403920
US10189819, Example 116
CID 138403921
2-chloro-N-{4-[(dimethylamino)carbonyl]phenyl}-5-(4H-1,2,4-triazol-4-yl)benzamide
CID 1017683
2-chloro-N-{4-[(diethylamino)carbonyl]phenyl}-5-(4H-1,2,4-triazol-4-yl)benzamide
CID 1242037
US10189819, Example 95
CID 138403905
US10189819, Example 96
CID 138403906
US10189819, Example 97
CID 138403907
US10189819, Example 98
CID 138403908

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide (CID 138403911) is 2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide is CC1=C2C(=O)N=C(C(CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3ccccc3)N=C2C(F)C=C1.
What is the InChIKey of 2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is AAMLASPOQSBLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN6O2/c1-15-7-10-21(28)23-22(15)26(36)33-24(32-23)19(16-5-3-2-4-6-16)12-29-25(35)18-9-8-17(11-20(18)27)34-13-30-31-14-34/h2-11,13-14,19,21H,12H2,1H3,(H,29,35).
What are the key properties of 2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 502.94 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 138403911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).