5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide

C23H17ClFN5O3 — CID 156842717

IUPAC5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide
SMILESCc1ccc(-c2nc(C(=O)NC3COc4cc(C#N)ccc4N(C)C3=O)ncc2Cl)c(F)c1
InChIInChI=1S/C23H17ClFN5O3/c1-12-3-5-14(16(25)7-12)20-15(24)10-27-21(29-20)22(31)28-17-11-33-19-8-13(9-26)4-6-18(19)30(2)23(17)32/h3-8,10,17H,11H2,1-2H3,(H,28,31)
InChIKeyCEJLOBZSQQBZOC-UHFFFAOYSA-N
MW465.87 g/mol
LogP3.27
Rot. Bonds3

About 5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide

5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide (PubChem CID 156842717) has the molecular formula C23H17ClFN5O3 and a molecular weight of 465.87 g/mol. Its IUPAC name is 5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide
PubChem CID156842717
Molecular FormulaC23H17ClFN5O3
Molecular Weight465.87 g/mol
Exact Mass465.10
IUPAC Name5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide
SMILESCc1ccc(-c2nc(C(=O)NC3COc4cc(C#N)ccc4N(C)C3=O)ncc2Cl)c(F)c1
InChIInChI=1S/C23H17ClFN5O3/c1-12-3-5-14(16(25)7-12)20-15(24)10-27-21(29-20)22(31)28-17-11-33-19-8-13(9-26)4-6-18(19)30(2)23(17)32/h3-8,10,17H,11H2,1-2H3,(H,28,31)
InChIKeyCEJLOBZSQQBZOC-UHFFFAOYSA-N
XLogP3.27
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.87
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-N-[(3S)-8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide
CID 156842721
N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide
CID 156843010
5-chloro-N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(2,4-difluorophenyl)pyrimidine-2-carboxamide
CID 156843117
4-(1-bicyclo[2.2.2]octanyl)-N-[(3S)-8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide
CID 168751270
5-chloro-N-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(4-cyanophenyl)pyrimidine-2-carboxamide
CID 156843048
5-chloro-N-[(7S)-3-fluoro-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide
CID 168751234
5-chloro-N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(2,5-difluorophenyl)pyrimidine-2-carboxamide
CID 156843082
4-(2-fluorophenyl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide
CID 168751254
5-chloro-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(3-fluoro-4-methylphenyl)pyrimidine-2-carboxamide
CID 156843131
5-chloro-N-[(3S)-8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-chlorophenyl)pyrimidine-2-carboxamide
CID 156842586
4-(4-fluorophenyl)-N-[(3S)-8-isocyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-methylpyrimidine-2-carboxamide
CID 168751248
5-chloro-N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-phenylpyrimidine-2-carboxamide
CID 156842619

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide?
The IUPAC name of 5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide (CID 156842717) is 5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide?
The canonical SMILES for 5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide is Cc1ccc(-c2nc(C(=O)NC3COc4cc(C#N)ccc4N(C)C3=O)ncc2Cl)c(F)c1.
What is the InChIKey of 5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide?
The InChIKey is CEJLOBZSQQBZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN5O3/c1-12-3-5-14(16(25)7-12)20-15(24)10-27-21(29-20)22(31)28-17-11-33-19-8-13(9-26)4-6-18(19)30(2)23(17)32/h3-8,10,17H,11H2,1-2H3,(H,28,31).
What are the key properties of 5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide?
5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide has a molecular weight of 465.87 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(8-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-4-(2-fluoro-4-methylphenyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 156842717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).