1-[3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone

C22H23BrN4O — CID 10717901

IUPAC1-[3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone
SMILESCC(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)CC1Cc1ccccc1
InChIInChI=1S/C22H23BrN4O/c1-16(28)27-12-18-10-19(23)7-8-22(18)26(13-20-11-24-15-25-20)14-21(27)9-17-5-3-2-4-6-17/h2-8,10-11,15,21H,9,12-14H2,1H3,(H,24,25)
InChIKeyMESCZZRDZFQCFT-UHFFFAOYSA-N
MW439.36 g/mol
LogP4.15
Rot. Bonds4

About 1-[3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone

1-[3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone (PubChem CID 10717901) has the molecular formula C22H23BrN4O and a molecular weight of 439.36 g/mol. Its IUPAC name is 1-[3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone
PubChem CID10717901
Molecular FormulaC22H23BrN4O
Molecular Weight439.36 g/mol
Exact Mass438.11
IUPAC Name1-[3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone
SMILESCC(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)CC1Cc1ccccc1
InChIInChI=1S/C22H23BrN4O/c1-16(28)27-12-18-10-19(23)7-8-22(18)26(13-20-11-24-15-25-20)14-21(27)9-17-5-3-2-4-6-17/h2-8,10-11,15,21H,9,12-14H2,1H3,(H,24,25)
InChIKeyMESCZZRDZFQCFT-UHFFFAOYSA-N
XLogP4.15
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone?
The IUPAC name of 1-[3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone (CID 10717901) is 1-[3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone.
What is the SMILES notation for 1-[3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone?
The canonical SMILES for 1-[3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone is CC(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)CC1Cc1ccccc1.
What is the InChIKey of 1-[3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone?
The InChIKey is MESCZZRDZFQCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O/c1-16(28)27-12-18-10-19(23)7-8-22(18)26(13-20-11-24-15-25-20)14-21(27)9-17-5-3-2-4-6-17/h2-8,10-11,15,21H,9,12-14H2,1H3,(H,24,25).
What are the key properties of 1-[3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone?
1-[3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone has a molecular weight of 439.36 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone is sourced from PubChem (CID 10717901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).