7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;ethane

C21H26BrFN2O — CID 171509460

IUPAC7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;ethane
SMILESCC.CC.CCC1N=C(c2ccccc2F)c2cc(Br)ccc2NC1=O
InChIInChI=1S/C17H14BrFN2O.2C2H6/c1-2-14-17(22)21-15-8-7-10(18)9-12(15)16(20-14)11-5-3-4-6-13(11)19;2*1-2/h3-9,14H,2H2,1H3,(H,21,22);2*1-2H3
InChIKeyWWFVHZYQXRTAIA-UHFFFAOYSA-N
MW421.35 g/mol
LogP6.21
Rot. Bonds2

About 7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;ethane

7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;ethane (PubChem CID 171509460) has the molecular formula C21H26BrFN2O and a molecular weight of 421.35 g/mol. Its IUPAC name is 7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;ethane.

Molecular Properties

Compound Name7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;ethane
PubChem CID171509460
Molecular FormulaC21H26BrFN2O
Molecular Weight421.35 g/mol
Exact Mass420.12
IUPAC Name7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;ethane
SMILESCC.CC.CCC1N=C(c2ccccc2F)c2cc(Br)ccc2NC1=O
InChIInChI=1S/C17H14BrFN2O.2C2H6/c1-2-14-17(22)21-15-8-7-10(18)9-12(15)16(20-14)11-5-3-4-6-13(11)19;2*1-2/h3-9,14H,2H2,1H3,(H,21,22);2*1-2H3
InChIKeyWWFVHZYQXRTAIA-UHFFFAOYSA-N
XLogP6.21
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.35
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-7-bromo-3-ethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 7223110
3-ethyl-5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 20562348
(3S)-7-bromo-5-(2-chlorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 1372514
(3R)-7-bromo-6-chloro-5-(2-fluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 175857059
ethyl (4R)-8-bromo-4-ethyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 42603927
[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate
CID 630731
5-(2-fluorophenyl)-3-thiophen-3-yl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 15167772
7-bromo-5-(4-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one
CID 3676999
[5-(2-fluorophenyl)-7-(1-hydroxyethyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate
CID 150951794
5-(4-bromophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23594951
8-bromo-3-ethyl-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 54351926
(3S)-5-bromo-3-[(2-fluorophenyl)methyl]-1,3-dihydroindol-2-one
CID 7379394

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;ethane?
The IUPAC name of 7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;ethane (CID 171509460) is 7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;ethane.
What is the SMILES notation for 7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;ethane?
The canonical SMILES for 7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;ethane is CC.CC.CCC1N=C(c2ccccc2F)c2cc(Br)ccc2NC1=O.
What is the InChIKey of 7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;ethane?
The InChIKey is WWFVHZYQXRTAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O.2C2H6/c1-2-14-17(22)21-15-8-7-10(18)9-12(15)16(20-14)11-5-3-4-6-13(11)19;2*1-2/h3-9,14H,2H2,1H3,(H,21,22);2*1-2H3.
What are the key properties of 7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;ethane?
7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;ethane has a molecular weight of 421.35 g/mol, XLogP of 6.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-ethyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one;ethane is sourced from PubChem (CID 171509460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).