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

C32H33FN6O2 — CID 67425113

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

N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-2,4-dihydrotriazolo[4,5-d][1]benzazepine-8-carboxamide (PubChem CID 67425113) has the molecular formula C32H33FN6O2 and a molecular weight of 552.65 g/mol. Its IUPAC name is N-[2-(4-benzylpiperidin-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-benzylpiperidin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-2,4-dihydrotriazolo[4,5-d][1]benzazepine-8-carboxamide
• PubChem CID: 67425113
• Molecular Formula: C32H33FN6O2
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.26
• IUPAC Name: N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-2,4-dihydrotriazolo[4,5-d][1]benzazepine-8-carboxamide
• SMILES: O=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)Cc1n[nH]nc1-2
• InChI: InChI=1S/C32H33FN6O2/c33-26-8-4-7-24(18-26)21-39-29-19-25(9-10-27(29)31-28(20-30(39)40)35-37-36-31)32(41)34-13-16-38-14-11-23(12-15-38)17-22-5-2-1-3-6-22/h1-10,18-19,23H,11-17,20-21H2,(H,34,41)(H,35,36,37)
• InChIKey: QSNTUSHBDNNMLO-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperidin-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-benzylpiperidin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-2,4-dihydrotriazolo[4,5-d][1]benzazepine-8-carboxamide (CID 67425113) is N-[2-(4-benzylpiperidin-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-benzylpiperidin-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-benzylpiperidin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-2,4-dihydrotriazolo[4,5-d][1]benzazepine-8-carboxamide is O=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)Cc1n[nH]nc1-2.

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

The InChIKey is QSNTUSHBDNNMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O2/c33-26-8-4-7-24(18-26)21-39-29-19-25(9-10-27(29)31-28(20-30(39)40)35-37-36-31)32(41)34-13-16-38-14-11-23(12-15-38)17-22-5-2-1-3-6-22/h1-10,18-19,23H,11-17,20-21H2,(H,34,41)(H,35,36,37).

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

N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-2,4-dihydrotriazolo[4,5-d][1]benzazepine-8-carboxamide has a molecular weight of 552.65 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-benzylpiperidin-1-yl)ethyl]-6-[(3-fluorophenyl)methyl]-5-oxo-2,4-dihydrotriazolo[4,5-d][1]benzazepine-8-carboxamide is sourced from PubChem (CID 67425113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).