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

C21H16ClF2N5O3 — CID 156842721

IUPAC5-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
SMILESCc1ccc(-c2nc(C(=O)N[C@H]3COc4cc(F)cnc4N(C)C3=O)ncc2Cl)c(F)c1
InChIInChI=1S/C21H16ClF2N5O3/c1-10-3-4-12(14(24)5-10)17-13(22)8-25-18(28-17)20(30)27-15-9-32-16-6-11(23)7-26-19(16)29(2)21(15)31/h3-8,15H,9H2,1-2H3,(H,27,30)/t15-/m0/s1
InChIKeyJCIMSSNNWHVBPB-HNNXBMFYSA-N
MW459.84 g/mol
LogP2.93
Rot. Bonds3

About 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

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 (PubChem CID 156842721) has the molecular formula C21H16ClF2N5O3 and a molecular weight of 459.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID156842721
Molecular FormulaC21H16ClF2N5O3
Molecular Weight459.84 g/mol
Exact Mass459.09
IUPAC Name5-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
SMILESCc1ccc(-c2nc(C(=O)N[C@H]3COc4cc(F)cnc4N(C)C3=O)ncc2Cl)c(F)c1
InChIInChI=1S/C21H16ClF2N5O3/c1-10-3-4-12(14(24)5-10)17-13(22)8-25-18(28-17)20(30)27-15-9-32-16-6-11(23)7-26-19(16)29(2)21(15)31/h3-8,15H,9H2,1-2H3,(H,27,30)/t15-/m0/s1
InChIKeyJCIMSSNNWHVBPB-HNNXBMFYSA-N
XLogP2.93
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.84
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
5-fluoro-N-[(3S)-8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(4-fluorophenyl)pyrimidine-2-carboxamide
CID 156842886
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
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
5-chloro-4-(2,4-difluorophenyl)-N-(8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide
CID 156842624
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
N-[(3S)-8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-5-methyl-4-(oxan-4-yl)pyrimidine-2-carboxamide
CID 156842931
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-4-(2,3-difluorophenyl)-N-[(3S)-8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrimidine-2-carboxamide
CID 156843109

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2nc(C(=O)N[C@H]3COc4cc(F)cnc4N(C)C3=O)ncc2Cl)c(F)c1.
What is the InChIKey of 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?
The InChIKey is JCIMSSNNWHVBPB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H16ClF2N5O3/c1-10-3-4-12(14(24)5-10)17-13(22)8-25-18(28-17)20(30)27-15-9-32-16-6-11(23)7-26-19(16)29(2)21(15)31/h3-8,15H,9H2,1-2H3,(H,27,30)/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 459.84 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156842721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).