[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone

C31H28N4O — CID 10648132

IUPAC[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1Cc2ccccc2N(Cc2cnc[nH]2)CC1Cc1ccccc1
InChIInChI=1S/C31H28N4O/c36-31(29-15-8-13-24-11-4-6-14-28(24)29)35-19-25-12-5-7-16-30(25)34(20-26-18-32-22-33-26)21-27(35)17-23-9-2-1-3-10-23/h1-16,18,22,27H,17,19-21H2,(H,32,33)
InChIKeyMBJJHLJOSUDQLT-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.84
Rot. Bonds5

About [3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone

[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone (PubChem CID 10648132) has the molecular formula C31H28N4O and a molecular weight of 472.59 g/mol. Its IUPAC name is [3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone
PubChem CID10648132
Molecular FormulaC31H28N4O
Molecular Weight472.59 g/mol
Exact Mass472.23
IUPAC Name[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1Cc2ccccc2N(Cc2cnc[nH]2)CC1Cc1ccccc1
InChIInChI=1S/C31H28N4O/c36-31(29-15-8-13-24-11-4-6-14-28(24)29)35-19-25-12-5-7-16-30(25)34(20-26-18-32-22-33-26)21-27(35)17-23-9-2-1-3-10-23/h1-16,18,22,27H,17,19-21H2,(H,32,33)
InChIKeyMBJJHLJOSUDQLT-UHFFFAOYSA-N
XLogP5.84
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-1-(1H-imidazol-5-ylmethyl)-3-(2-methylsulfanylethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone
CID 11712930
[3-(2-hydroxyethyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 172828797
1-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-benzo[h][1,4]benzodiazepin-4-yl]ethanone
CID 18422740
8-amino-3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid
CID 18422760
[4-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-naphthalen-1-ylmethanone
CID 11794292
N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-2-yl]benzenesulfonamide
CID 57047613
tert-butyl 3-benzyl-1-(1H-imidazol-5-ylmethyl)-8-nitro-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 18422818
[7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;hydrochloride
CID 11634683
[7-(3-aminophenyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone
CID 11577851
tert-butyl 3-benzyl-8-(cyclohexylcarbamoylamino)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 11621028
3-benzyl-N,N-diethyl-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carboxamide
CID 18422409
[3-butyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 11603248

Frequently Asked Questions

What is the IUPAC name of [3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone (CID 10648132) is [3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone is O=C(c1cccc2ccccc12)N1Cc2ccccc2N(Cc2cnc[nH]2)CC1Cc1ccccc1.
What is the InChIKey of [3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone?
The InChIKey is MBJJHLJOSUDQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O/c36-31(29-15-8-13-24-11-4-6-14-28(24)29)35-19-25-12-5-7-16-30(25)34(20-26-18-32-22-33-26)21-27(35)17-23-9-2-1-3-10-23/h1-16,18,22,27H,17,19-21H2,(H,32,33).
What are the key properties of [3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone?
[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone has a molecular weight of 472.59 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 10648132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).