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

C16H13BrN2O — CID 781348

IUPAC7-bromo-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1ccc(C2=NCC(=O)Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C16H13BrN2O/c1-10-2-4-11(5-3-10)16-13-8-12(17)6-7-14(13)19-15(20)9-18-16/h2-8H,9H2,1H3,(H,19,20)
InChIKeyKVXRLJHLTJKYKB-UHFFFAOYSA-N
MW329.20 g/mol
LogP3.55
Rot. Bonds1

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

7-bromo-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 781348) has the molecular formula C16H13BrN2O and a molecular weight of 329.20 g/mol. Its IUPAC name is 7-bromo-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID781348
Molecular FormulaC16H13BrN2O
Molecular Weight329.20 g/mol
Exact Mass328.02
IUPAC Name7-bromo-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1ccc(C2=NCC(=O)Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C16H13BrN2O/c1-10-2-4-11(5-3-10)16-13-8-12(17)6-7-14(13)19-15(20)9-18-16/h2-8H,9H2,1H3,(H,19,20)
InChIKeyKVXRLJHLTJKYKB-UHFFFAOYSA-N
XLogP3.55
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one (CID 781348) is 7-bromo-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one is Cc1ccc(C2=NCC(=O)Nc3ccc(Br)cc32)cc1.
What is the InChIKey of 7-bromo-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is KVXRLJHLTJKYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O/c1-10-2-4-11(5-3-10)16-13-8-12(17)6-7-14(13)19-15(20)9-18-16/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 7-bromo-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
7-bromo-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 329.20 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(4-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 781348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).