N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-2,4-dihydrotriazolo[4,5-d][1]benzazepine-8-carboxamide

C31H32FN7O2 — CID 46842459

About N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-2,4-dihydrotriazolo[4,5-d][1]benzazepine-8-carboxamide

N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-2,4-dihydrotriazolo[4,5-d][1]benzazepine-8-carboxamide (PubChem CID 46842459) has the molecular formula C31H32FN7O2 and a molecular weight of 553.64 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-2,4-dihydrotriazolo[4,5-d][1]benzazepine-8-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-2,4-dihydrotriazolo[4,5-d][1]benzazepine-8-carboxamide
• PubChem CID: 46842459
• Molecular Formula: C31H32FN7O2
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.26
• IUPAC Name: N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-2,4-dihydrotriazolo[4,5-d][1]benzazepine-8-carboxamide
• SMILES: O=C(NCCN1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)Cc1n[nH]nc1-2
• InChI: InChI=1S/C31H32FN7O2/c32-25-8-4-7-23(17-25)21-39-28-18-24(9-10-26(28)30-27(19-29(39)40)34-36-35-30)31(41)33-11-12-37-13-15-38(16-14-37)20-22-5-2-1-3-6-22/h1-10,17-18H,11-16,19-21H2,(H,33,41)(H,34,35,36)
• InChIKey: NTJRBHURDAGISB-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 97.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-2,4-dihydrotriazolo[4,5-d][1]benzazepine-8-carboxamide?

The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-2,4-dihydrotriazolo[4,5-d][1]benzazepine-8-carboxamide (CID 46842459) is N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-2,4-dihydrotriazolo[4,5-d][1]benzazepine-8-carboxamide.

What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-2,4-dihydrotriazolo[4,5-d][1]benzazepine-8-carboxamide?

The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-2,4-dihydrotriazolo[4,5-d][1]benzazepine-8-carboxamide is O=C(NCCN1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)Cc1n[nH]nc1-2.

What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-2,4-dihydrotriazolo[4,5-d][1]benzazepine-8-carboxamide?

The InChIKey is NTJRBHURDAGISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O2/c32-25-8-4-7-23(17-25)21-39-28-18-24(9-10-26(28)30-27(19-29(39)40)34-36-35-30)31(41)33-11-12-37-13-15-38(16-14-37)20-22-5-2-1-3-6-22/h1-10,17-18H,11-16,19-21H2,(H,33,41)(H,34,35,36).

What are the key properties of N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-2,4-dihydrotriazolo[4,5-d][1]benzazepine-8-carboxamide?

N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-2,4-dihydrotriazolo[4,5-d][1]benzazepine-8-carboxamide has a molecular weight of 553.64 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-2,4-dihydrotriazolo[4,5-d][1]benzazepine-8-carboxamide is sourced from PubChem (CID 46842459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).