7-bromo-8-fluoro-5-(4-methylphenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C16H14BrFN2O — CID 116739781

IUPAC7-bromo-8-fluoro-5-(4-methylphenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCc1ccc(N2CCC(=O)Nc3cc(F)c(Br)cc32)cc1
InChIInChI=1S/C16H14BrFN2O/c1-10-2-4-11(5-3-10)20-7-6-16(21)19-14-9-13(18)12(17)8-15(14)20/h2-5,8-9H,6-7H2,1H3,(H,19,21)
InChIKeyFHMGVDADUCFPIK-UHFFFAOYSA-N
MW349.20 g/mol
LogP4.38
Rot. Bonds1

About 7-bromo-8-fluoro-5-(4-methylphenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

7-bromo-8-fluoro-5-(4-methylphenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 116739781) has the molecular formula C16H14BrFN2O and a molecular weight of 349.20 g/mol. Its IUPAC name is 7-bromo-8-fluoro-5-(4-methylphenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-8-fluoro-5-(4-methylphenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID116739781
Molecular FormulaC16H14BrFN2O
Molecular Weight349.20 g/mol
Exact Mass348.03
IUPAC Name7-bromo-8-fluoro-5-(4-methylphenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCc1ccc(N2CCC(=O)Nc3cc(F)c(Br)cc32)cc1
InChIInChI=1S/C16H14BrFN2O/c1-10-2-4-11(5-3-10)20-7-6-16(21)19-14-9-13(18)12(17)8-15(14)20/h2-5,8-9H,6-7H2,1H3,(H,19,21)
InChIKeyFHMGVDADUCFPIK-UHFFFAOYSA-N
XLogP4.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-fluoro-5-(4-methylphenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 7-bromo-8-fluoro-5-(4-methylphenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 116739781) is 7-bromo-8-fluoro-5-(4-methylphenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-8-fluoro-5-(4-methylphenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-8-fluoro-5-(4-methylphenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is Cc1ccc(N2CCC(=O)Nc3cc(F)c(Br)cc32)cc1.
What is the InChIKey of 7-bromo-8-fluoro-5-(4-methylphenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is FHMGVDADUCFPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O/c1-10-2-4-11(5-3-10)20-7-6-16(21)19-14-9-13(18)12(17)8-15(14)20/h2-5,8-9H,6-7H2,1H3,(H,19,21).
What are the key properties of 7-bromo-8-fluoro-5-(4-methylphenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
7-bromo-8-fluoro-5-(4-methylphenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 349.20 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-fluoro-5-(4-methylphenyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 116739781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).