N-[(7S)-2-[3,3-difluoro-3-(oxetan-3-yl)prop-1-ynyl]-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide

C28H24F2N4O4 — CID 159220898

About N-[(7S)-2-[3,3-difluoro-3-(oxetan-3-yl)prop-1-ynyl]-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide

N-[(7S)-2-[3,3-difluoro-3-(oxetan-3-yl)prop-1-ynyl]-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide (PubChem CID 159220898) has the molecular formula C28H24F2N4O4 and a molecular weight of 518.52 g/mol. Its IUPAC name is N-[(7S)-2-[3,3-difluoro-3-(oxetan-3-yl)prop-1-ynyl]-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(7S)-2-[3,3-difluoro-3-(oxetan-3-yl)prop-1-ynyl]-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide
• PubChem CID: 159220898
• Molecular Formula: C28H24F2N4O4
• Molecular Weight: 518.52 g/mol
• Exact Mass: 518.18
• IUPAC Name: N-[(7S)-2-[3,3-difluoro-3-(oxetan-3-yl)prop-1-ynyl]-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide
• SMILES: CN1C(=O)[C@@H](NC(=O)c2cc(Oc3ccccc3)ccn2)CCc2ccc(C#CC(F)(F)C3COC3)nc21
• InChI: InChI=1S/C28H24F2N4O4/c1-34-25-18(7-9-20(32-25)11-13-28(29,30)19-16-37-17-19)8-10-23(27(34)36)33-26(35)24-15-22(12-14-31-24)38-21-5-3-2-4-6-21/h2-7,9,12,14-15,19,23H,8,10,16-17H2,1H3,(H,33,35)/t23-/m0/s1
• InChIKey: KRQZDPGZBRDCGU-QHCPKHFHSA-N
• XLogP: 3.61
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.52
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-2-[3,3-difluoro-3-(oxetan-3-yl)prop-1-ynyl]-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide?

The IUPAC name of N-[(7S)-2-[3,3-difluoro-3-(oxetan-3-yl)prop-1-ynyl]-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide (CID 159220898) is N-[(7S)-2-[3,3-difluoro-3-(oxetan-3-yl)prop-1-ynyl]-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide.

What is the SMILES notation for N-[(7S)-2-[3,3-difluoro-3-(oxetan-3-yl)prop-1-ynyl]-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide?

The canonical SMILES for N-[(7S)-2-[3,3-difluoro-3-(oxetan-3-yl)prop-1-ynyl]-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2cc(Oc3ccccc3)ccn2)CCc2ccc(C#CC(F)(F)C3COC3)nc21.

What is the InChIKey of N-[(7S)-2-[3,3-difluoro-3-(oxetan-3-yl)prop-1-ynyl]-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide?

The InChIKey is KRQZDPGZBRDCGU-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H24F2N4O4/c1-34-25-18(7-9-20(32-25)11-13-28(29,30)19-16-37-17-19)8-10-23(27(34)36)33-26(35)24-15-22(12-14-31-24)38-21-5-3-2-4-6-21/h2-7,9,12,14-15,19,23H,8,10,16-17H2,1H3,(H,33,35)/t23-/m0/s1.

What are the key properties of N-[(7S)-2-[3,3-difluoro-3-(oxetan-3-yl)prop-1-ynyl]-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide?

N-[(7S)-2-[3,3-difluoro-3-(oxetan-3-yl)prop-1-ynyl]-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide has a molecular weight of 518.52 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7S)-2-[3,3-difluoro-3-(oxetan-3-yl)prop-1-ynyl]-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-4-phenoxypyridine-2-carboxamide is sourced from PubChem (CID 159220898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).