[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone

C32H28N4O — CID 18422491

IUPAC[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone
SMILESO=C(c1ccccc1-c1ccccc1)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C32H28N4O/c37-32(30-14-8-7-13-29(30)25-11-5-2-6-12-25)36-18-17-35(22-28-20-33-23-34-28)31-16-15-26(19-27(31)21-36)24-9-3-1-4-10-24/h1-16,19-20,23H,17-18,21-22H2,(H,33,34)
InChIKeyNKBIVDZZOIVSQV-UHFFFAOYSA-N
MW484.60 g/mol
LogP6.41
Rot. Bonds5

About [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone

[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone (PubChem CID 18422491) has the molecular formula C32H28N4O and a molecular weight of 484.60 g/mol. Its IUPAC name is [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone.

Molecular Properties

Compound Name[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone
PubChem CID18422491
Molecular FormulaC32H28N4O
Molecular Weight484.60 g/mol
Exact Mass484.23
IUPAC Name[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone
SMILESO=C(c1ccccc1-c1ccccc1)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C32H28N4O/c37-32(30-14-8-7-13-29(30)25-11-5-2-6-12-25)36-18-17-35(22-28-20-33-23-34-28)31-16-15-26(19-27(31)21-36)24-9-3-1-4-10-24/h1-16,19-20,23H,17-18,21-22H2,(H,33,34)
InChIKeyNKBIVDZZOIVSQV-UHFFFAOYSA-N
XLogP6.41
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone?
The IUPAC name of [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone (CID 18422491) is [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone.
What is the SMILES notation for [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone?
The canonical SMILES for [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone is O=C(c1ccccc1-c1ccccc1)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1.
What is the InChIKey of [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone?
The InChIKey is NKBIVDZZOIVSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O/c37-32(30-14-8-7-13-29(30)25-11-5-2-6-12-25)36-18-17-35(22-28-20-33-23-34-28)31-16-15-26(19-27(31)21-36)24-9-3-1-4-10-24/h1-16,19-20,23H,17-18,21-22H2,(H,33,34).
What are the key properties of [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone?
[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone has a molecular weight of 484.60 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone is sourced from PubChem (CID 18422491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).