5-chloro-4-(3,5-difluorophenyl)-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide

C20H13ClF3N5O3 — CID 156842489

IUPAC5-chloro-4-(3,5-difluorophenyl)-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide
SMILESCN1C(=O)C(NC(=O)c2ncc(Cl)c(-c3cc(F)cc(F)c3)n2)COc2cc(F)cnc21
InChIInChI=1S/C20H13ClF3N5O3/c1-29-18-15(5-12(24)6-26-18)32-8-14(20(29)31)27-19(30)17-25-7-13(21)16(28-17)9-2-10(22)4-11(23)3-9/h2-7,14H,8H2,1H3,(H,27,30)
InChIKeySETIQZSBCFKRMR-UHFFFAOYSA-N
MW463.80 g/mol
LogP2.76
Rot. Bonds3

About 5-chloro-4-(3,5-difluorophenyl)-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide

5-chloro-4-(3,5-difluorophenyl)-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide (PubChem CID 156842489) has the molecular formula C20H13ClF3N5O3 and a molecular weight of 463.80 g/mol. Its IUPAC name is 5-chloro-4-(3,5-difluorophenyl)-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-4-(3,5-difluorophenyl)-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide
PubChem CID156842489
Molecular FormulaC20H13ClF3N5O3
Molecular Weight463.80 g/mol
Exact Mass463.07
IUPAC Name5-chloro-4-(3,5-difluorophenyl)-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide
SMILESCN1C(=O)C(NC(=O)c2ncc(Cl)c(-c3cc(F)cc(F)c3)n2)COc2cc(F)cnc21
InChIInChI=1S/C20H13ClF3N5O3/c1-29-18-15(5-12(24)6-26-18)32-8-14(20(29)31)27-19(30)17-25-7-13(21)16(28-17)9-2-10(22)4-11(23)3-9/h2-7,14H,8H2,1H3,(H,27,30)
InChIKeySETIQZSBCFKRMR-UHFFFAOYSA-N
XLogP2.76
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.80
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-2-[[5-chloro-2-(5-methoxy-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide
CID 71603179
US10604535, Example 126
CID 138548716
N-[(1R)-2-[[5-chloro-2-(3-methoxy-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide
CID 71603178
4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-(5-ethyl-2-fluorophenyl)piperazine-1-carboxamide
CID 59013744
7-(3-chlorophenyl)-N-(5-fluoro-4-methyl-2-pyridinyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide
CID 68340609
7-(3-chlorophenyl)-N-(3-fluoro-4-pyridinyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazepine-5-carboxamide
CID 121257541
4-(2,6-difluoroanilino)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrimidine-2-carboxamide
CID 132182855
2-(ethylamino)-6-[[3-fluoro-5-[(1S)-1-(3-fluorophenyl)-3-(methylamino)propoxy]-2-pyridinyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 149701772
2-amino-6-[[3-fluoro-5-[(1S)-1-(3-fluorophenyl)-3-(methylamino)propoxy]-2-pyridinyl]methyl]-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
CID 152484275
(3S)-3-[[4-fluoro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]methylamino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one
CID 155175341
N-(8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 155357314
N-[(3S)-8-chloro-5-methyl-4-sulfanylidene-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 155357361

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3,5-difluorophenyl)-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide?
The IUPAC name of 5-chloro-4-(3,5-difluorophenyl)-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide (CID 156842489) is 5-chloro-4-(3,5-difluorophenyl)-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide.
What is the SMILES notation for 5-chloro-4-(3,5-difluorophenyl)-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide?
The canonical SMILES for 5-chloro-4-(3,5-difluorophenyl)-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide is CN1C(=O)C(NC(=O)c2ncc(Cl)c(-c3cc(F)cc(F)c3)n2)COc2cc(F)cnc21.
What is the InChIKey of 5-chloro-4-(3,5-difluorophenyl)-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide?
The InChIKey is SETIQZSBCFKRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5O3/c1-29-18-15(5-12(24)6-26-18)32-8-14(20(29)31)27-19(30)17-25-7-13(21)16(28-17)9-2-10(22)4-11(23)3-9/h2-7,14H,8H2,1H3,(H,27,30).
What are the key properties of 5-chloro-4-(3,5-difluorophenyl)-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide?
5-chloro-4-(3,5-difluorophenyl)-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide has a molecular weight of 463.80 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3,5-difluorophenyl)-N-(8-fluoro-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrimidine-2-carboxamide is sourced from PubChem (CID 156842489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).