N-[(3S)-7-(3,3-dimethylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(5-fluoro-3-pyridinyl)oxy]pyridine-2-carboxamide

C27H25FN4O4 — CID 172850823

About N-[(3S)-7-(3,3-dimethylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(5-fluoro-3-pyridinyl)oxy]pyridine-2-carboxamide

N-[(3S)-7-(3,3-dimethylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(5-fluoro-3-pyridinyl)oxy]pyridine-2-carboxamide (PubChem CID 172850823) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is N-[(3S)-7-(3,3-dimethylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(5-fluoro-3-pyridinyl)oxy]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-7-(3,3-dimethylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(5-fluoro-3-pyridinyl)oxy]pyridine-2-carboxamide
• PubChem CID: 172850823
• Molecular Formula: C27H25FN4O4
• Molecular Weight: 488.52 g/mol
• Exact Mass: 488.19
• IUPAC Name: N-[(3S)-7-(3,3-dimethylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(5-fluoro-3-pyridinyl)oxy]pyridine-2-carboxamide
• SMILES: CN1C(=O)[C@@H](NC(=O)c2cc(Oc3cncc(F)c3)ccn2)COc2ccc(C#CC(C)(C)C)cc21
• InChI: InChI=1S/C27H25FN4O4/c1-27(2,3)9-7-17-5-6-24-23(11-17)32(4)26(34)22(16-35-24)31-25(33)21-13-19(8-10-30-21)36-20-12-18(28)14-29-15-20/h5-6,8,10-15,22H,16H2,1-4H3,(H,31,33)/t22-/m0/s1
• InChIKey: YAURCVYWPLWSMH-QFIPXVFZSA-N
• XLogP: 3.96
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.52
LogP ≤ 5	3.96
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-[(3S)-7-(3,3-dimethylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(5-fluoro-3-pyridinyl)oxy]pyridine-2-carboxamide?

The IUPAC name of N-[(3S)-7-(3,3-dimethylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(5-fluoro-3-pyridinyl)oxy]pyridine-2-carboxamide (CID 172850823) is N-[(3S)-7-(3,3-dimethylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(5-fluoro-3-pyridinyl)oxy]pyridine-2-carboxamide.

What is the SMILES notation for N-[(3S)-7-(3,3-dimethylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(5-fluoro-3-pyridinyl)oxy]pyridine-2-carboxamide?

The canonical SMILES for N-[(3S)-7-(3,3-dimethylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(5-fluoro-3-pyridinyl)oxy]pyridine-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2cc(Oc3cncc(F)c3)ccn2)COc2ccc(C#CC(C)(C)C)cc21.

What is the InChIKey of N-[(3S)-7-(3,3-dimethylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(5-fluoro-3-pyridinyl)oxy]pyridine-2-carboxamide?

The InChIKey is YAURCVYWPLWSMH-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H25FN4O4/c1-27(2,3)9-7-17-5-6-24-23(11-17)32(4)26(34)22(16-35-24)31-25(33)21-13-19(8-10-30-21)36-20-12-18(28)14-29-15-20/h5-6,8,10-15,22H,16H2,1-4H3,(H,31,33)/t22-/m0/s1.

What are the key properties of N-[(3S)-7-(3,3-dimethylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(5-fluoro-3-pyridinyl)oxy]pyridine-2-carboxamide?

N-[(3S)-7-(3,3-dimethylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(5-fluoro-3-pyridinyl)oxy]pyridine-2-carboxamide has a molecular weight of 488.52 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-7-(3,3-dimethylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(5-fluoro-3-pyridinyl)oxy]pyridine-2-carboxamide is sourced from PubChem (CID 172850823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).