[7-(3-aminophenyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone

C30H27N5O — CID 11577851

About [7-(3-aminophenyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone

[7-(3-aminophenyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone (PubChem CID 11577851) has the molecular formula C30H27N5O and a molecular weight of 473.58 g/mol. Its IUPAC name is [7-(3-aminophenyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone.

Molecular Properties

• Compound Name: [7-(3-aminophenyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone
• PubChem CID: 11577851
• Molecular Formula: C30H27N5O
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.22
• IUPAC Name: [7-(3-aminophenyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone
• SMILES: Nc1cccc(-c2ccc3c(c2)CN(C(=O)c2cccc4ccccc24)CCN3Cc2cnc[nH]2)c1
• InChI: InChI=1S/C30H27N5O/c31-25-8-3-7-22(16-25)23-11-12-29-24(15-23)18-35(14-13-34(29)19-26-17-32-20-33-26)30(36)28-10-4-6-21-5-1-2-9-27(21)28/h1-12,15-17,20H,13-14,18-19,31H2,(H,32,33)
• InChIKey: GDWCNPMGMJMJQF-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 78.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-(3-aminophenyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone?

The IUPAC name of [7-(3-aminophenyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone (CID 11577851) is [7-(3-aminophenyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone.

What is the SMILES notation for [7-(3-aminophenyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone?

The canonical SMILES for [7-(3-aminophenyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone is Nc1cccc(-c2ccc3c(c2)CN(C(=O)c2cccc4ccccc24)CCN3Cc2cnc[nH]2)c1.

What is the InChIKey of [7-(3-aminophenyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone?

The InChIKey is GDWCNPMGMJMJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O/c31-25-8-3-7-22(16-25)23-11-12-29-24(15-23)18-35(14-13-34(29)19-26-17-32-20-33-26)30(36)28-10-4-6-21-5-1-2-9-27(21)28/h1-12,15-17,20H,13-14,18-19,31H2,(H,32,33).

What are the key properties of [7-(3-aminophenyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone?

[7-(3-aminophenyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone has a molecular weight of 473.58 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(3-aminophenyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 11577851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).