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

C19H11ClF3N5O3 — CID 156843109

IUPAC5-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
SMILESO=C(N[C@H]1COc2cc(F)cnc2NC1=O)c1ncc(Cl)c(-c2cccc(F)c2F)n1
InChIInChI=1S/C19H11ClF3N5O3/c20-10-6-25-17(27-15(10)9-2-1-3-11(22)14(9)23)19(30)26-12-7-31-13-4-8(21)5-24-16(13)28-18(12)29/h1-6,12H,7H2,(H,26,30)(H,24,28,29)/t12-/m0/s1
InChIKeyHFBIUSHBMQVAEG-LBPRGKRZSA-N
MW449.78 g/mol
LogP2.74
Rot. Bonds3

About 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

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 (PubChem CID 156843109) has the molecular formula C19H11ClF3N5O3 and a molecular weight of 449.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID156843109
Molecular FormulaC19H11ClF3N5O3
Molecular Weight449.78 g/mol
Exact Mass449.05
IUPAC Name5-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
SMILESO=C(N[C@H]1COc2cc(F)cnc2NC1=O)c1ncc(Cl)c(-c2cccc(F)c2F)n1
InChIInChI=1S/C19H11ClF3N5O3/c20-10-6-25-17(27-15(10)9-2-1-3-11(22)14(9)23)19(30)26-12-7-31-13-4-8(21)5-24-16(13)28-18(12)29/h1-6,12H,7H2,(H,26,30)(H,24,28,29)/t12-/m0/s1
InChIKeyHFBIUSHBMQVAEG-LBPRGKRZSA-N
XLogP2.74
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.78
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[(3S)-8-fluoro-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-fluorophenyl)-5-(trideuteriomethyl)pyrimidine-2-carboxamide
CID 156842669
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-(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-(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-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-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-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-(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
4-(5-fluoro-3-pyridinyl)-5-methyl-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide
CID 156842806

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N[C@H]1COc2cc(F)cnc2NC1=O)c1ncc(Cl)c(-c2cccc(F)c2F)n1.
What is the InChIKey of 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?
The InChIKey is HFBIUSHBMQVAEG-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H11ClF3N5O3/c20-10-6-25-17(27-15(10)9-2-1-3-11(22)14(9)23)19(30)26-12-7-31-13-4-8(21)5-24-16(13)28-18(12)29/h1-6,12H,7H2,(H,26,30)(H,24,28,29)/t12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 449.78 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156843109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).