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

C26H24N4O — CID 10716401

IUPAC[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone
SMILESO=C(c1ccccc1-c1ccccc1)N1CCN(Cc2cnc[nH]2)c2ccccc2C1
InChIInChI=1S/C26H24N4O/c31-26(24-12-6-5-11-23(24)20-8-2-1-3-9-20)30-15-14-29(18-22-16-27-19-28-22)25-13-7-4-10-21(25)17-30/h1-13,16,19H,14-15,17-18H2,(H,27,28)
InChIKeyZRBWETQWWWTCTE-UHFFFAOYSA-N
MW408.51 g/mol
LogP4.74
Rot. Bonds4

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

[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone (PubChem CID 10716401) has the molecular formula C26H24N4O and a molecular weight of 408.51 g/mol. Its IUPAC name is [1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone.

Molecular Properties

Compound Name[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone
PubChem CID10716401
Molecular FormulaC26H24N4O
Molecular Weight408.51 g/mol
Exact Mass408.20
IUPAC Name[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone
SMILESO=C(c1ccccc1-c1ccccc1)N1CCN(Cc2cnc[nH]2)c2ccccc2C1
InChIInChI=1S/C26H24N4O/c31-26(24-12-6-5-11-23(24)20-8-2-1-3-9-20)30-15-14-29(18-22-16-27-19-28-22)25-13-7-4-10-21(25)17-30/h1-13,16,19H,14-15,17-18H2,(H,27,28)
InChIKeyZRBWETQWWWTCTE-UHFFFAOYSA-N
XLogP4.74
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.74
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)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone?
The IUPAC name of [1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone (CID 10716401) is [1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone.
What is the SMILES notation for [1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone?
The canonical SMILES for [1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone is O=C(c1ccccc1-c1ccccc1)N1CCN(Cc2cnc[nH]2)c2ccccc2C1.
What is the InChIKey of [1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone?
The InChIKey is ZRBWETQWWWTCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O/c31-26(24-12-6-5-11-23(24)20-8-2-1-3-9-20)30-15-14-29(18-22-16-27-19-28-22)25-13-7-4-10-21(25)17-30/h1-13,16,19H,14-15,17-18H2,(H,27,28).
What are the key properties of [1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone?
[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone has a molecular weight of 408.51 g/mol, XLogP of 4.74, 4 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)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone is sourced from PubChem (CID 10716401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).