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

C27H24N4O2 — CID 18422479

IUPAC1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-phenylethane-1,2-dione
SMILESO=C(C(=O)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1)c1ccccc1
InChIInChI=1S/C27H24N4O2/c32-26(21-9-5-2-6-10-21)27(33)31-14-13-30(18-24-16-28-19-29-24)25-12-11-22(15-23(25)17-31)20-7-3-1-4-8-20/h1-12,15-16,19H,13-14,17-18H2,(H,28,29)
InChIKeyWMLQZSHIBQXSJX-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.31
Rot. Bonds5

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

1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-phenylethane-1,2-dione (PubChem CID 18422479) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-phenylethane-1,2-dione.

Molecular Properties

Compound Name1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-phenylethane-1,2-dione
PubChem CID18422479
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-phenylethane-1,2-dione
SMILESO=C(C(=O)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1)c1ccccc1
InChIInChI=1S/C27H24N4O2/c32-26(21-9-5-2-6-10-21)27(33)31-14-13-30(18-24-16-28-19-29-24)25-12-11-22(15-23(25)17-31)20-7-3-1-4-8-20/h1-12,15-16,19H,13-14,17-18H2,(H,28,29)
InChIKeyWMLQZSHIBQXSJX-UHFFFAOYSA-N
XLogP4.31
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone;dihydrochloride
CID 11654651
[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone
CID 18422491
1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-piperidin-1-ylpropan-1-one;trihydrochloride
CID 172700533
[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(5-phenyl-1,3-oxazol-4-yl)methanone
CID 11663961
[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1H-indol-4-yl)methanone
CID 18422605
(2,6-dimethoxyphenyl)-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;dihydrochloride
CID 172836510
2-benzofuran-1-yl-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone
CID 68667726
2-cyclohexa-1,5-dien-1-yl-1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-methylpropan-1-one
CID 142177383
[7-(3-aminophenyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone
CID 11577851
1-(1H-imidazol-5-ylmethyl)-N,N-diphenyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 10645959
1-(1H-imidazol-5-ylmethyl)-N,N-diphenyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide;hydrochloride
CID 139823518
[7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;hydrochloride
CID 11634683

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-phenylethane-1,2-dione?
The IUPAC name of 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-phenylethane-1,2-dione (CID 18422479) is 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-phenylethane-1,2-dione.
What is the SMILES notation for 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-phenylethane-1,2-dione?
The canonical SMILES for 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-phenylethane-1,2-dione is O=C(C(=O)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1)c1ccccc1.
What is the InChIKey of 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-phenylethane-1,2-dione?
The InChIKey is WMLQZSHIBQXSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c32-26(21-9-5-2-6-10-21)27(33)31-14-13-30(18-24-16-28-19-29-24)25-12-11-22(15-23(25)17-31)20-7-3-1-4-8-20/h1-12,15-16,19H,13-14,17-18H2,(H,28,29).
What are the key properties of 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-phenylethane-1,2-dione?
1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-phenylethane-1,2-dione has a molecular weight of 436.52 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-phenylethane-1,2-dione is sourced from PubChem (CID 18422479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).