N-[4-[(5R)-5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide

C27H28N2O4 — CID 139726301

About N-[4-[(5R)-5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide

N-[4-[(5R)-5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (PubChem CID 139726301) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is N-[4-[(5R)-5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[(5R)-5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
• PubChem CID: 139726301
• Molecular Formula: C27H28N2O4
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.20
• IUPAC Name: N-[4-[(5R)-5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
• SMILES: COCO[C@@H]1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21
• InChI: InChI=1S/C27H28N2O4/c1-19-8-3-4-9-22(19)26(30)28-21-15-13-20(14-16-21)27(31)29-17-7-12-25(33-18-32-2)23-10-5-6-11-24(23)29/h3-6,8-11,13-16,25H,7,12,17-18H2,1-2H3,(H,28,30)/t25-/m1/s1
• InChIKey: OCLVGNMGTOKXAV-RUZDIDTESA-N
• XLogP: 5.35
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5R)-5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?

The IUPAC name of N-[4-[(5R)-5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (CID 139726301) is N-[4-[(5R)-5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.

What is the SMILES notation for N-[4-[(5R)-5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?

The canonical SMILES for N-[4-[(5R)-5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is COCO[C@@H]1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc21.

What is the InChIKey of N-[4-[(5R)-5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?

The InChIKey is OCLVGNMGTOKXAV-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28N2O4/c1-19-8-3-4-9-22(19)26(30)28-21-15-13-20(14-16-21)27(31)29-17-7-12-25(33-18-32-2)23-10-5-6-11-24(23)29/h3-6,8-11,13-16,25H,7,12,17-18H2,1-2H3,(H,28,30)/t25-/m1/s1.

What are the key properties of N-[4-[(5R)-5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?

N-[4-[(5R)-5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide has a molecular weight of 444.53 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5R)-5-(methoxymethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 139726301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).