N-[(3S)-5,7-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide

C22H21FN4O3 — CID 158200139

About N-[(3S)-5,7-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide

N-[(3S)-5,7-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide (PubChem CID 158200139) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is N-[(3S)-5,7-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-5,7-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
• PubChem CID: 158200139
• Molecular Formula: C22H21FN4O3
• Molecular Weight: 408.43 g/mol
• Exact Mass: 408.16
• IUPAC Name: N-[(3S)-5,7-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
• SMILES: Cc1ccc2c(c1)N(C)C(=O)[C@@H](NC(=O)n1cc(Cc3cccc(F)c3)cn1)CO2
• InChI: InChI=1S/C22H21FN4O3/c1-14-6-7-20-19(8-14)26(2)21(28)18(13-30-20)25-22(29)27-12-16(11-24-27)9-15-4-3-5-17(23)10-15/h3-8,10-12,18H,9,13H2,1-2H3,(H,25,29)/t18-/m0/s1
• InChIKey: GAVGFMZNQVPWDB-SFHVURJKSA-N
• XLogP: 2.90
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.43
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5,7-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide?

The IUPAC name of N-[(3S)-5,7-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide (CID 158200139) is N-[(3S)-5,7-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide.

What is the SMILES notation for N-[(3S)-5,7-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide?

The canonical SMILES for N-[(3S)-5,7-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide is Cc1ccc2c(c1)N(C)C(=O)[C@@H](NC(=O)n1cc(Cc3cccc(F)c3)cn1)CO2.

What is the InChIKey of N-[(3S)-5,7-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide?

The InChIKey is GAVGFMZNQVPWDB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-14-6-7-20-19(8-14)26(2)21(28)18(13-30-20)25-22(29)27-12-16(11-24-27)9-15-4-3-5-17(23)10-15/h3-8,10-12,18H,9,13H2,1-2H3,(H,25,29)/t18-/m0/s1.

What are the key properties of N-[(3S)-5,7-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide?

N-[(3S)-5,7-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide has a molecular weight of 408.43 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-5,7-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide is sourced from PubChem (CID 158200139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).