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

C16H13BrN2O2 — CID 6425507

IUPAC3-bromo-4-(4-methoxyphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCOc1ccc(C2=Nc3ccccc3NC(=O)C2Br)cc1
InChIInChI=1S/C16H13BrN2O2/c1-21-11-8-6-10(7-9-11)15-14(17)16(20)19-13-5-3-2-4-12(13)18-15/h2-9,14H,1H3,(H,19,20)
InChIKeyDHWSIWKPPSJCBM-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.53
Rot. Bonds2

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

3-bromo-4-(4-methoxyphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 6425507) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 3-bromo-4-(4-methoxyphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name3-bromo-4-(4-methoxyphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID6425507
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name3-bromo-4-(4-methoxyphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCOc1ccc(C2=Nc3ccccc3NC(=O)C2Br)cc1
InChIInChI=1S/C16H13BrN2O2/c1-21-11-8-6-10(7-9-11)15-14(17)16(20)19-13-5-3-2-4-12(13)18-15/h2-9,14H,1H3,(H,19,20)
InChIKeyDHWSIWKPPSJCBM-UHFFFAOYSA-N
XLogP3.53
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-methoxyphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide
CID 51361488
2-oxo-4-phenyl-1,3-dihydro-1,5-benzodiazepine-3-carbaldehyde
CID 13199476
2-(4-methoxyphenyl)-3H-indole-3-carbaldehyde
CID 174973415
4-(4-methoxyphenyl)-3-methyl-1H-1,3,5-benzotriazepine-2-thione
CID 10891824
3-[5-(4-methoxyphenyl)-1,3-dimethyl-2-oxoimidazol-4-yl]-1,3-dihydroindol-2-one
CID 132533031
(2S)-4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepine
CID 754108
4-(4-methoxyphenyl)-6-oxo-2-sulfanylidene-5H-pyrimidine-5-carbonitrile
CID 74691375
(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 14156215
(3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 70046943
(3S,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 70047231
2-(4-chlorophenyl)-3-fluoro-N-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-amine
CID 132967656
(3aS,6aS)-1-benzyl-3-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 1251429

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-methoxyphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 3-bromo-4-(4-methoxyphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 6425507) is 3-bromo-4-(4-methoxyphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 3-bromo-4-(4-methoxyphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 3-bromo-4-(4-methoxyphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one is COc1ccc(C2=Nc3ccccc3NC(=O)C2Br)cc1.
What is the InChIKey of 3-bromo-4-(4-methoxyphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is DHWSIWKPPSJCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-21-11-8-6-10(7-9-11)15-14(17)16(20)19-13-5-3-2-4-12(13)18-15/h2-9,14H,1H3,(H,19,20).
What are the key properties of 3-bromo-4-(4-methoxyphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
3-bromo-4-(4-methoxyphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 345.20 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-methoxyphenyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 6425507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).