N-[3-[(benzylamino)methyl]-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide

C31H32N4O6 — CID 75026008

About N-[3-[(benzylamino)methyl]-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide

N-[3-[(benzylamino)methyl]-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide (PubChem CID 75026008) has the molecular formula C31H32N4O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is N-[3-[(benzylamino)methyl]-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(benzylamino)methyl]-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide
• PubChem CID: 75026008
• Molecular Formula: C31H32N4O6
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.23
• IUPAC Name: N-[3-[(benzylamino)methyl]-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide
• SMILES: O=C(CN1CC(CNCc2ccccc2)=CCC(NC(=O)c2ccc3ccccc3c2)C1=O)NC1CC(=O)OC1O
• InChI: InChI=1S/C31H32N4O6/c36-27(33-26-15-28(37)41-31(26)40)19-35-18-21(17-32-16-20-6-2-1-3-7-20)10-13-25(30(35)39)34-29(38)24-12-11-22-8-4-5-9-23(22)14-24/h1-12,14,25-26,31-32,40H,13,15-19H2,(H,33,36)(H,34,38)
• InChIKey: IHEDPKWYVCBBNQ-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(benzylamino)methyl]-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide?

The IUPAC name of N-[3-[(benzylamino)methyl]-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide (CID 75026008) is N-[3-[(benzylamino)methyl]-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide.

What is the SMILES notation for N-[3-[(benzylamino)methyl]-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide?

The canonical SMILES for N-[3-[(benzylamino)methyl]-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide is O=C(CN1CC(CNCc2ccccc2)=CCC(NC(=O)c2ccc3ccccc3c2)C1=O)NC1CC(=O)OC1O.

What is the InChIKey of N-[3-[(benzylamino)methyl]-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide?

The InChIKey is IHEDPKWYVCBBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6/c36-27(33-26-15-28(37)41-31(26)40)19-35-18-21(17-32-16-20-6-2-1-3-7-20)10-13-25(30(35)39)34-29(38)24-12-11-22-8-4-5-9-23(22)14-24/h1-12,14,25-26,31-32,40H,13,15-19H2,(H,33,36)(H,34,38).

What are the key properties of N-[3-[(benzylamino)methyl]-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide?

N-[3-[(benzylamino)methyl]-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide has a molecular weight of 556.62 g/mol, XLogP of 1.64, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(benzylamino)methyl]-1-[2-[(2-hydroxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 75026008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).