7-bromo-5-(2-fluorophenyl)-3-(hydroxymethylidene)-1-methyl-1,4-benzodiazepin-2-one

C17H12BrFN2O2 — CID 172771724

IUPAC7-bromo-5-(2-fluorophenyl)-3-(hydroxymethylidene)-1-methyl-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(=CO)N=C(c2ccccc2F)c2cc(Br)ccc21
InChIInChI=1S/C17H12BrFN2O2/c1-21-15-7-6-10(18)8-12(15)16(20-14(9-22)17(21)23)11-4-2-3-5-13(11)19/h2-9,22H,1H3
InChIKeyNAURBPHYFKDTHX-UHFFFAOYSA-N
MW375.20 g/mol
LogP3.80
Rot. Bonds1

About 7-bromo-5-(2-fluorophenyl)-3-(hydroxymethylidene)-1-methyl-1,4-benzodiazepin-2-one

7-bromo-5-(2-fluorophenyl)-3-(hydroxymethylidene)-1-methyl-1,4-benzodiazepin-2-one (PubChem CID 172771724) has the molecular formula C17H12BrFN2O2 and a molecular weight of 375.20 g/mol. Its IUPAC name is 7-bromo-5-(2-fluorophenyl)-3-(hydroxymethylidene)-1-methyl-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-5-(2-fluorophenyl)-3-(hydroxymethylidene)-1-methyl-1,4-benzodiazepin-2-one
PubChem CID172771724
Molecular FormulaC17H12BrFN2O2
Molecular Weight375.20 g/mol
Exact Mass374.01
IUPAC Name7-bromo-5-(2-fluorophenyl)-3-(hydroxymethylidene)-1-methyl-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(=CO)N=C(c2ccccc2F)c2cc(Br)ccc21
InChIInChI=1S/C17H12BrFN2O2/c1-21-15-7-6-10(18)8-12(15)16(20-14(9-22)17(21)23)11-4-2-3-5-13(11)19/h2-9,22H,1H3
InChIKeyNAURBPHYFKDTHX-UHFFFAOYSA-N
XLogP3.80
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.20
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromo-2-fluorophenyl)methylidene]-1-methylindol-2-one
CID 78497428
7-bromo-5-(2-fluorophenyl)-1-methyl-3-(methylamino)-3H-1,4-benzodiazepin-2-one;N-[4-(methylamino)naphthalen-1-yl]methanethioamide
CID 142255231
8-bromo-6-(2-fluorophenyl)-N-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 130439725
N-[(2S)-1-[[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-4,4,4-trifluoro-3-methylbutanamide
CID 22984151
3,7-difluoro-5-(2-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 23332661
1-[(4R)-8-bromo-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]ethanone
CID 167573068
1-[7-bromo-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea
CID 10240014
(3Z)-5-bromo-1-methyl-3-(thiophen-2-ylmethylidene)indol-2-one
CID 2424460
5-(2-fluorophenyl)-7-(N-hydroxy-C-methylcarbonimidoyl)-1,3,3-trimethyl-1,4-benzodiazepin-2-one
CID 86738350
4-(8-bromo-11-methylbenzo[b][1,4]benzodiazepin-6-yl)benzoic acid
CID 10597511
7-bromo-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-amine
CID 22153716
3-amino-3-[(2S)-2-aminopropanoyl]-7-bromo-1-methyl-5-(2-propylphenyl)-1,4-benzodiazepin-2-one
CID 142643585

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(2-fluorophenyl)-3-(hydroxymethylidene)-1-methyl-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-5-(2-fluorophenyl)-3-(hydroxymethylidene)-1-methyl-1,4-benzodiazepin-2-one (CID 172771724) is 7-bromo-5-(2-fluorophenyl)-3-(hydroxymethylidene)-1-methyl-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-5-(2-fluorophenyl)-3-(hydroxymethylidene)-1-methyl-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-5-(2-fluorophenyl)-3-(hydroxymethylidene)-1-methyl-1,4-benzodiazepin-2-one is CN1C(=O)C(=CO)N=C(c2ccccc2F)c2cc(Br)ccc21.
What is the InChIKey of 7-bromo-5-(2-fluorophenyl)-3-(hydroxymethylidene)-1-methyl-1,4-benzodiazepin-2-one?
The InChIKey is NAURBPHYFKDTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN2O2/c1-21-15-7-6-10(18)8-12(15)16(20-14(9-22)17(21)23)11-4-2-3-5-13(11)19/h2-9,22H,1H3.
What are the key properties of 7-bromo-5-(2-fluorophenyl)-3-(hydroxymethylidene)-1-methyl-1,4-benzodiazepin-2-one?
7-bromo-5-(2-fluorophenyl)-3-(hydroxymethylidene)-1-methyl-1,4-benzodiazepin-2-one has a molecular weight of 375.20 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(2-fluorophenyl)-3-(hydroxymethylidene)-1-methyl-1,4-benzodiazepin-2-one is sourced from PubChem (CID 172771724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).