[7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;hydrochloride

C24H22BrClN4O — CID 11634683

IUPAC[7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;hydrochloride
SMILESCl.O=C(c1cccc2ccccc12)N1CCN(Cc2cnc[nH]2)c2ccc(Br)cc2C1
InChIInChI=1S/C24H21BrN4O.ClH/c25-19-8-9-23-18(12-19)14-29(11-10-28(23)15-20-13-26-16-27-20)24(30)22-7-3-5-17-4-1-2-6-21(17)22;/h1-9,12-13,16H,10-11,14-15H2,(H,26,27);1H
InChIKeyCFWRRKINXNYUGD-UHFFFAOYSA-N
MW497.82 g/mol
LogP5.41
Rot. Bonds3

About [7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;hydrochloride

[7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;hydrochloride (PubChem CID 11634683) has the molecular formula C24H22BrClN4O and a molecular weight of 497.82 g/mol. Its IUPAC name is [7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;hydrochloride
PubChem CID11634683
Molecular FormulaC24H22BrClN4O
Molecular Weight497.82 g/mol
Exact Mass496.07
IUPAC Name[7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;hydrochloride
SMILESCl.O=C(c1cccc2ccccc12)N1CCN(Cc2cnc[nH]2)c2ccc(Br)cc2C1
InChIInChI=1S/C24H21BrN4O.ClH/c25-19-8-9-23-18(12-19)14-29(11-10-28(23)15-20-13-26-16-27-20)24(30)22-7-3-5-17-4-1-2-6-21(17)22;/h1-9,12-13,16H,10-11,14-15H2,(H,26,27);1H
InChIKeyCFWRRKINXNYUGD-UHFFFAOYSA-N
XLogP5.41
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.82
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;hydrochloride?
The IUPAC name of [7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;hydrochloride (CID 11634683) is [7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;hydrochloride.
What is the SMILES notation for [7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;hydrochloride?
The canonical SMILES for [7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;hydrochloride is Cl.O=C(c1cccc2ccccc12)N1CCN(Cc2cnc[nH]2)c2ccc(Br)cc2C1.
What is the InChIKey of [7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;hydrochloride?
The InChIKey is CFWRRKINXNYUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O.ClH/c25-19-8-9-23-18(12-19)14-29(11-10-28(23)15-20-13-26-16-27-20)24(30)22-7-3-5-17-4-1-2-6-21(17)22;/h1-9,12-13,16H,10-11,14-15H2,(H,26,27);1H.
What are the key properties of [7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;hydrochloride?
[7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;hydrochloride has a molecular weight of 497.82 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;hydrochloride is sourced from PubChem (CID 11634683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).