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

C20H13Cl2F2N5O3 — CID 156843082

IUPAC5-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
SMILESCN1C(=O)C(NC(=O)c2ncc(Cl)c(-c3cc(F)ccc3F)n2)COc2cc(Cl)cnc21
InChIInChI=1S/C20H13Cl2F2N5O3/c1-29-18-15(4-9(21)6-26-18)32-8-14(20(29)31)27-19(30)17-25-7-12(22)16(28-17)11-5-10(23)2-3-13(11)24/h2-7,14H,8H2,1H3,(H,27,30)
InChIKeyJJWQQRSCYCUOIV-UHFFFAOYSA-N
MW480.26 g/mol
LogP3.28
Rot. Bonds3

About 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

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 (PubChem CID 156843082) has the molecular formula C20H13Cl2F2N5O3 and a molecular weight of 480.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID156843082
Molecular FormulaC20H13Cl2F2N5O3
Molecular Weight480.26 g/mol
Exact Mass479.04
IUPAC Name5-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
SMILESCN1C(=O)C(NC(=O)c2ncc(Cl)c(-c3cc(F)ccc3F)n2)COc2cc(Cl)cnc21
InChIInChI=1S/C20H13Cl2F2N5O3/c1-29-18-15(4-9(21)6-26-18)32-8-14(20(29)31)27-19(30)17-25-7-12(22)16(28-17)11-5-10(23)2-3-13(11)24/h2-7,14H,8H2,1H3,(H,27,30)
InChIKeyJJWQQRSCYCUOIV-UHFFFAOYSA-N
XLogP3.28
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.26
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[(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-N-(8-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-phenylpyrimidine-2-carboxamide
CID 156842619
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
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-(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-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-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-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-[(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
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
N-(8-bromo-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-5-methyl-4-phenylpyrimidine-2-carboxamide
CID 156843129

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)C(NC(=O)c2ncc(Cl)c(-c3cc(F)ccc3F)n2)COc2cc(Cl)cnc21.
What is the InChIKey of 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?
The InChIKey is JJWQQRSCYCUOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F2N5O3/c1-29-18-15(4-9(21)6-26-18)32-8-14(20(29)31)27-19(30)17-25-7-12(22)16(28-17)11-5-10(23)2-3-13(11)24/h2-7,14H,8H2,1H3,(H,27,30).
What are the key properties of 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?
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 has a molecular weight of 480.26 g/mol, XLogP of 3.28, 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-chloro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-4-(2,5-difluorophenyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 156843082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).