2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide

C32H35FN4O2 — CID 19056936

About 2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 19056936) has the molecular formula C32H35FN4O2 and a molecular weight of 526.66 g/mol. Its IUPAC name is 2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
• PubChem CID: 19056936
• Molecular Formula: C32H35FN4O2
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.27
• IUPAC Name: 2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
• SMILES: CN(C)c1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C32H35FN4O2/c1-32(2)17-26-30(28(38)18-32)31(22-11-15-24(16-12-22)36(3)4)37(27-8-6-5-7-25(27)35-26)20-29(39)34-19-21-9-13-23(33)14-10-21/h5-16,31,35H,17-20H2,1-4H3,(H,34,39)
• InChIKey: YCPHCNHYFYJGSD-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide?

The IUPAC name of 2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 19056936) is 2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide.

What is the SMILES notation for 2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide?

The canonical SMILES for 2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide is CN(C)c1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCc2ccc(F)cc2)cc1.

What is the InChIKey of 2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide?

The InChIKey is YCPHCNHYFYJGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O2/c1-32(2)17-26-30(28(38)18-32)31(22-11-15-24(16-12-22)36(3)4)37(27-8-6-5-7-25(27)35-26)20-29(39)34-19-21-9-13-23(33)14-10-21/h5-16,31,35H,17-20H2,1-4H3,(H,34,39).

What are the key properties of 2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide?

2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 526.66 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-(dimethylamino)phenyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 19056936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).