N-[2-(5-acetyl-2-fluoroanilino)-2-oxoethyl]-9-chloro-N-[(2-fluorophenyl)methyl]-1-methyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide

C30H25ClF2N4O4 — CID 118063566

About N-[2-(5-acetyl-2-fluoroanilino)-2-oxoethyl]-9-chloro-N-[(2-fluorophenyl)methyl]-1-methyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide

N-[2-(5-acetyl-2-fluoroanilino)-2-oxoethyl]-9-chloro-N-[(2-fluorophenyl)methyl]-1-methyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide (PubChem CID 118063566) has the molecular formula C30H25ClF2N4O4 and a molecular weight of 579.00 g/mol. Its IUPAC name is N-[2-(5-acetyl-2-fluoroanilino)-2-oxoethyl]-9-chloro-N-[(2-fluorophenyl)methyl]-1-methyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(5-acetyl-2-fluoroanilino)-2-oxoethyl]-9-chloro-N-[(2-fluorophenyl)methyl]-1-methyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide
• PubChem CID: 118063566
• Molecular Formula: C30H25ClF2N4O4
• Molecular Weight: 579.00 g/mol
• Exact Mass: 578.15
• IUPAC Name: N-[2-(5-acetyl-2-fluoroanilino)-2-oxoethyl]-9-chloro-N-[(2-fluorophenyl)methyl]-1-methyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide
• SMILES: CC(=O)c1ccc(F)c(NC(=O)CN(Cc2ccccc2F)C(=O)c2nn(C)c3c2CCOc2ccc(Cl)cc2-3)c1
• InChI: InChI=1S/C30H25ClF2N4O4/c1-17(38)18-7-9-24(33)25(13-18)34-27(39)16-37(15-19-5-3-4-6-23(19)32)30(40)28-21-11-12-41-26-10-8-20(31)14-22(26)29(21)36(2)35-28/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,34,39)
• InChIKey: BVPOENMHQCPFBW-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.00
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-acetyl-2-fluoroanilino)-2-oxoethyl]-9-chloro-N-[(2-fluorophenyl)methyl]-1-methyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide?

The IUPAC name of N-[2-(5-acetyl-2-fluoroanilino)-2-oxoethyl]-9-chloro-N-[(2-fluorophenyl)methyl]-1-methyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide (CID 118063566) is N-[2-(5-acetyl-2-fluoroanilino)-2-oxoethyl]-9-chloro-N-[(2-fluorophenyl)methyl]-1-methyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide.

What is the SMILES notation for N-[2-(5-acetyl-2-fluoroanilino)-2-oxoethyl]-9-chloro-N-[(2-fluorophenyl)methyl]-1-methyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide?

The canonical SMILES for N-[2-(5-acetyl-2-fluoroanilino)-2-oxoethyl]-9-chloro-N-[(2-fluorophenyl)methyl]-1-methyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide is CC(=O)c1ccc(F)c(NC(=O)CN(Cc2ccccc2F)C(=O)c2nn(C)c3c2CCOc2ccc(Cl)cc2-3)c1.

What is the InChIKey of N-[2-(5-acetyl-2-fluoroanilino)-2-oxoethyl]-9-chloro-N-[(2-fluorophenyl)methyl]-1-methyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide?

The InChIKey is BVPOENMHQCPFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF2N4O4/c1-17(38)18-7-9-24(33)25(13-18)34-27(39)16-37(15-19-5-3-4-6-23(19)32)30(40)28-21-11-12-41-26-10-8-20(31)14-22(26)29(21)36(2)35-28/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,34,39).

What are the key properties of N-[2-(5-acetyl-2-fluoroanilino)-2-oxoethyl]-9-chloro-N-[(2-fluorophenyl)methyl]-1-methyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide?

N-[2-(5-acetyl-2-fluoroanilino)-2-oxoethyl]-9-chloro-N-[(2-fluorophenyl)methyl]-1-methyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide has a molecular weight of 579.00 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-acetyl-2-fluoroanilino)-2-oxoethyl]-9-chloro-N-[(2-fluorophenyl)methyl]-1-methyl-4,5-dihydro-[1]benzoxepino[4,5-d]pyrazole-3-carboxamide is sourced from PubChem (CID 118063566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).