2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-6-oxo-3-pyridinyl)benzamide

C30H23ClF2N4O3 — CID 138403918

IUPAC2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-6-oxo-3-pyridinyl)benzamide
SMILESCC1=C2C(=O)N=C([C@@H](CNC(=O)c3ccc(-c4ccc(=O)n(C)c4)cc3Cl)c3cccc(F)c3)N=C2C(F)C=C1
InChIInChI=1S/C30H23ClF2N4O3/c1-16-6-10-24(33)27-26(16)30(40)36-28(35-27)22(18-4-3-5-20(32)12-18)14-34-29(39)21-9-7-17(13-23(21)31)19-8-11-25(38)37(2)15-19/h3-13,15,22,24H,14H2,1-2H3,(H,34,39)/t22-,24?/m0/s1
InChIKeyXTIIYGSOBYCXSB-OWJIYDKWSA-N
MW560.99 g/mol
LogP4.96
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-6-oxo-3-pyridinyl)benzamide

2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-6-oxo-3-pyridinyl)benzamide (PubChem CID 138403918) has the molecular formula C30H23ClF2N4O3 and a molecular weight of 560.99 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-6-oxo-3-pyridinyl)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-6-oxo-3-pyridinyl)benzamide
PubChem CID138403918
Molecular FormulaC30H23ClF2N4O3
Molecular Weight560.99 g/mol
Exact Mass560.14
IUPAC Name2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-6-oxo-3-pyridinyl)benzamide
SMILESCC1=C2C(=O)N=C([C@@H](CNC(=O)c3ccc(-c4ccc(=O)n(C)c4)cc3Cl)c3cccc(F)c3)N=C2C(F)C=C1
InChIInChI=1S/C30H23ClF2N4O3/c1-16-6-10-24(33)27-26(16)30(40)36-28(35-27)22(18-4-3-5-20(32)12-18)14-34-29(39)21-9-7-17(13-23(21)31)19-8-11-25(38)37(2)15-19/h3-13,15,22,24H,14H2,1-2H3,(H,34,39)/t22-,24?/m0/s1
InChIKeyXTIIYGSOBYCXSB-OWJIYDKWSA-N
XLogP4.96
TPSA92.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.99
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-6-oxo-3-pyridinyl)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-6-oxo-3-pyridinyl)benzamide (CID 138403918) is 2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-6-oxo-3-pyridinyl)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-6-oxo-3-pyridinyl)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-6-oxo-3-pyridinyl)benzamide is CC1=C2C(=O)N=C([C@@H](CNC(=O)c3ccc(-c4ccc(=O)n(C)c4)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-6-oxo-3-pyridinyl)benzamide?
The InChIKey is XTIIYGSOBYCXSB-OWJIYDKWSA-N. The full InChI is InChI=1S/C30H23ClF2N4O3/c1-16-6-10-24(33)27-26(16)30(40)36-28(35-27)22(18-4-3-5-20(32)12-18)14-34-29(39)21-9-7-17(13-23(21)31)19-8-11-25(38)37(2)15-19/h3-13,15,22,24H,14H2,1-2H3,(H,34,39)/t22-,24?/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-6-oxo-3-pyridinyl)benzamide?
2-chloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-8H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(1-methyl-6-oxo-3-pyridinyl)benzamide has a molecular weight of 560.99 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-6-oxo-3-pyridinyl)benzamide is sourced from PubChem (CID 138403918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).