5-fluoro-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(propan-2-ylamino)pyridine-2-carboxamide

C24H25FN4O5 — CID 176904636

About 5-fluoro-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(propan-2-ylamino)pyridine-2-carboxamide

5-fluoro-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(propan-2-ylamino)pyridine-2-carboxamide (PubChem CID 176904636) has the molecular formula C24H25FN4O5 and a molecular weight of 468.49 g/mol. Its IUPAC name is 5-fluoro-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(propan-2-ylamino)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-fluoro-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(propan-2-ylamino)pyridine-2-carboxamide
• PubChem CID: 176904636
• Molecular Formula: C24H25FN4O5
• Molecular Weight: 468.49 g/mol
• Exact Mass: 468.18
• IUPAC Name: 5-fluoro-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(propan-2-ylamino)pyridine-2-carboxamide
• SMILES: CC(C)Nc1cc(C(=O)N[C@H]2COc3ccc(C#CC4(O)COC4)cc3N(C)C2=O)ncc1F
• InChI: InChI=1S/C24H25FN4O5/c1-14(2)27-17-9-18(26-10-16(17)25)22(30)28-19-11-34-21-5-4-15(6-7-24(32)12-33-13-24)8-20(21)29(3)23(19)31/h4-5,8-10,14,19,32H,11-13H2,1-3H3,(H,26,27)(H,28,30)/t19-/m0/s1
• InChIKey: APGRQBPRBCUVAM-IBGZPJMESA-N
• XLogP: 1.31
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.49
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(propan-2-ylamino)pyridine-2-carboxamide?

The IUPAC name of 5-fluoro-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(propan-2-ylamino)pyridine-2-carboxamide (CID 176904636) is 5-fluoro-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(propan-2-ylamino)pyridine-2-carboxamide.

What is the SMILES notation for 5-fluoro-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(propan-2-ylamino)pyridine-2-carboxamide?

The canonical SMILES for 5-fluoro-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(propan-2-ylamino)pyridine-2-carboxamide is CC(C)Nc1cc(C(=O)N[C@H]2COc3ccc(C#CC4(O)COC4)cc3N(C)C2=O)ncc1F.

What is the InChIKey of 5-fluoro-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(propan-2-ylamino)pyridine-2-carboxamide?

The InChIKey is APGRQBPRBCUVAM-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25FN4O5/c1-14(2)27-17-9-18(26-10-16(17)25)22(30)28-19-11-34-21-5-4-15(6-7-24(32)12-33-13-24)8-20(21)29(3)23(19)31/h4-5,8-10,14,19,32H,11-13H2,1-3H3,(H,26,27)(H,28,30)/t19-/m0/s1.

What are the key properties of 5-fluoro-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(propan-2-ylamino)pyridine-2-carboxamide?

5-fluoro-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(propan-2-ylamino)pyridine-2-carboxamide has a molecular weight of 468.49 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(propan-2-ylamino)pyridine-2-carboxamide is sourced from PubChem (CID 176904636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).