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

C28H24N4O2 — CID 68667726

IUPAC2-benzofuran-1-yl-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone
SMILESO=C(c1occ2ccccc12)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C28H24N4O2/c33-28(27-25-9-5-4-8-22(25)18-34-27)32-13-12-31(17-24-15-29-19-30-24)26-11-10-21(14-23(26)16-32)20-6-2-1-3-7-20/h1-11,14-15,18-19H,12-13,16-17H2,(H,29,30)
InChIKeyFKNNEBZBIJFFPY-UHFFFAOYSA-N
MW448.53 g/mol
LogP5.49
Rot. Bonds4

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

2-benzofuran-1-yl-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone (PubChem CID 68667726) has the molecular formula C28H24N4O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-benzofuran-1-yl-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone.

Molecular Properties

Compound Name2-benzofuran-1-yl-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone
PubChem CID68667726
Molecular FormulaC28H24N4O2
Molecular Weight448.53 g/mol
Exact Mass448.19
IUPAC Name2-benzofuran-1-yl-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone
SMILESO=C(c1occ2ccccc12)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C28H24N4O2/c33-28(27-25-9-5-4-8-22(25)18-34-27)32-13-12-31(17-24-15-29-19-30-24)26-11-10-21(14-23(26)16-32)20-6-2-1-3-7-20/h1-11,14-15,18-19H,12-13,16-17H2,(H,29,30)
InChIKeyFKNNEBZBIJFFPY-UHFFFAOYSA-N
XLogP5.49
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[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]-(2-phenylphenyl)methanone
CID 18422491
1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone;dihydrochloride
CID 11654651
[7-(3-aminophenyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone
CID 11577851
1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-phenylethane-1,2-dione
CID 18422479
[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-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
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
[7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;hydrochloride
CID 11634683
naphthalen-1-yl-[7-phenyl-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;hydrochloride
CID 131723530
1-(1H-imidazol-5-ylmethyl)-N,N-diphenyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 10645959

Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1-yl-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone?
The IUPAC name of 2-benzofuran-1-yl-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone (CID 68667726) is 2-benzofuran-1-yl-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone.
What is the SMILES notation for 2-benzofuran-1-yl-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone?
The canonical SMILES for 2-benzofuran-1-yl-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone is O=C(c1occ2ccccc12)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1.
What is the InChIKey of 2-benzofuran-1-yl-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone?
The InChIKey is FKNNEBZBIJFFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2/c33-28(27-25-9-5-4-8-22(25)18-34-27)32-13-12-31(17-24-15-29-19-30-24)26-11-10-21(14-23(26)16-32)20-6-2-1-3-7-20/h1-11,14-15,18-19H,12-13,16-17H2,(H,29,30).
What are the key properties of 2-benzofuran-1-yl-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone?
2-benzofuran-1-yl-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone has a molecular weight of 448.53 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzofuran-1-yl-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone is sourced from PubChem (CID 68667726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).