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

C29H32N4O — CID 142177383

IUPAC2-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
SMILESCC(C)(C(=O)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1)C1=CCCC=C1
InChIInChI=1S/C29H32N4O/c1-29(2,25-11-7-4-8-12-25)28(34)33-16-15-32(20-26-18-30-21-31-26)27-14-13-23(17-24(27)19-33)22-9-5-3-6-10-22/h3,5-7,9-14,17-18,21H,4,8,15-16,19-20H2,1-2H3,(H,30,31)
InChIKeyBRFGBBQKXDCSDV-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.73
Rot. Bonds5

About 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

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 (PubChem CID 142177383) has the molecular formula C29H32N4O and a molecular weight of 452.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID142177383
Molecular FormulaC29H32N4O
Molecular Weight452.60 g/mol
Exact Mass452.26
IUPAC Name2-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
SMILESCC(C)(C(=O)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1)C1=CCCC=C1
InChIInChI=1S/C29H32N4O/c1-29(2,25-11-7-4-8-12-25)28(34)33-16-15-32(20-26-18-30-21-31-26)27-14-13-23(17-24(27)19-33)22-9-5-3-6-10-22/h3,5-7,9-14,17-18,21H,4,8,15-16,19-20H2,1-2H3,(H,30,31)
InChIKeyBRFGBBQKXDCSDV-UHFFFAOYSA-N
XLogP5.73
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
2-benzofuran-1-yl-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone
CID 68667726
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]-(2-phenylphenyl)methanone
CID 18422491
(2,6-dimethoxyphenyl)-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;dihydrochloride
CID 172836510
[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-[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]-(1H-indol-4-yl)methanone
CID 18422605
[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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C(=O)N1CCN(Cc2cnc[nH]2)c2ccc(-c3ccccc3)cc2C1)C1=CCCC=C1.
What is the InChIKey of 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?
The InChIKey is BRFGBBQKXDCSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O/c1-29(2,25-11-7-4-8-12-25)28(34)33-16-15-32(20-26-18-30-21-31-26)27-14-13-23(17-24(27)19-33)22-9-5-3-6-10-22/h3,5-7,9-14,17-18,21H,4,8,15-16,19-20H2,1-2H3,(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 452.60 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142177383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).