N-[[1-[(2R)-2-(4-chlorophenyl)propyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

C29H35ClN4O2 — CID 143853045

About N-[[1-[(2R)-2-(4-chlorophenyl)propyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

N-[[1-[(2R)-2-(4-chlorophenyl)propyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (PubChem CID 143853045) has the molecular formula C29H35ClN4O2 and a molecular weight of 507.08 g/mol. Its IUPAC name is N-[[1-[(2R)-2-(4-chlorophenyl)propyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[(2R)-2-(4-chlorophenyl)propyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
• PubChem CID: 143853045
• Molecular Formula: C29H35ClN4O2
• Molecular Weight: 507.08 g/mol
• Exact Mass: 506.24
• IUPAC Name: N-[[1-[(2R)-2-(4-chlorophenyl)propyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide
• SMILES: CNCCC1NC(CNC(=O)c2ccc3ccccc3c2)CCN(C[C@H](C)c2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C29H35ClN4O2/c1-20(21-9-11-25(30)12-10-21)19-34-16-14-26(33-27(29(34)36)13-15-31-2)18-32-28(35)24-8-7-22-5-3-4-6-23(22)17-24/h3-12,17,20,26-27,31,33H,13-16,18-19H2,1-2H3,(H,32,35)/t20-,26?,27?/m0/s1
• InChIKey: FQRJISQUBWPIJN-FUNONRDXSA-N
• XLogP: 4.20
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.08
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2R)-2-(4-chlorophenyl)propyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

The IUPAC name of N-[[1-[(2R)-2-(4-chlorophenyl)propyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide (CID 143853045) is N-[[1-[(2R)-2-(4-chlorophenyl)propyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide.

What is the SMILES notation for N-[[1-[(2R)-2-(4-chlorophenyl)propyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

The canonical SMILES for N-[[1-[(2R)-2-(4-chlorophenyl)propyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is CNCCC1NC(CNC(=O)c2ccc3ccccc3c2)CCN(C[C@H](C)c2ccc(Cl)cc2)C1=O.

What is the InChIKey of N-[[1-[(2R)-2-(4-chlorophenyl)propyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

The InChIKey is FQRJISQUBWPIJN-FUNONRDXSA-N. The full InChI is InChI=1S/C29H35ClN4O2/c1-20(21-9-11-25(30)12-10-21)19-34-16-14-26(33-27(29(34)36)13-15-31-2)18-32-28(35)24-8-7-22-5-3-4-6-23(22)17-24/h3-12,17,20,26-27,31,33H,13-16,18-19H2,1-2H3,(H,32,35)/t20-,26?,27?/m0/s1.

What are the key properties of N-[[1-[(2R)-2-(4-chlorophenyl)propyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide?

N-[[1-[(2R)-2-(4-chlorophenyl)propyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide has a molecular weight of 507.08 g/mol, XLogP of 4.20, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(2R)-2-(4-chlorophenyl)propyl]-3-[2-(methylamino)ethyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 143853045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).