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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

C21H16ClF2N5O3 — CID 156843131

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-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
SMILESCc1ccc(-c2nc(C(=O)NC3COc4cc(F)cnc4N(C)C3=O)ncc2Cl)cc1F
InChIInChI=1S/C21H16ClF2N5O3/c1-10-3-4-11(5-14(10)24)17-13(22)8-25-18(28-17)20(30)27-15-9-32-16-6-12(23)7-26-19(16)29(2)21(15)31/h3-8,15H,9H2,1-2H3,(H,27,30)
InChIKeyYIRZGYSRCGXRRP-UHFFFAOYSA-N
MW459.84 g/mol
LogP2.93
Rot. Bonds3

About 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

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 (PubChem CID 156843131) has the molecular formula C21H16ClF2N5O3 and a molecular weight of 459.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID156843131
Molecular FormulaC21H16ClF2N5O3
Molecular Weight459.84 g/mol
Exact Mass459.09
IUPAC Name5-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
SMILESCc1ccc(-c2nc(C(=O)NC3COc4cc(F)cnc4N(C)C3=O)ncc2Cl)cc1F
InChIInChI=1S/C21H16ClF2N5O3/c1-10-3-4-11(5-14(10)24)17-13(22)8-25-18(28-17)20(30)27-15-9-32-16-6-12(23)7-26-19(16)29(2)21(15)31/h3-8,15H,9H2,1-2H3,(H,27,30)
InChIKeyYIRZGYSRCGXRRP-UHFFFAOYSA-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-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2nc(C(=O)NC3COc4cc(F)cnc4N(C)C3=O)ncc2Cl)cc1F.
What is the InChIKey of 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?
The InChIKey is YIRZGYSRCGXRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N5O3/c1-10-3-4-11(5-14(10)24)17-13(22)8-25-18(28-17)20(30)27-15-9-32-16-6-12(23)7-26-19(16)29(2)21(15)31/h3-8,15H,9H2,1-2H3,(H,27,30).
What are the key properties of 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?
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 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-(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 is sourced from PubChem (CID 156843131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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