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

C18H16BrClN2O3 — CID 46193494

IUPAC7-bromo-5-(2-chlorophenyl)-3-(2-methoxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOCCOC1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O
InChIInChI=1S/C18H16BrClN2O3/c1-24-8-9-25-18-17(23)21-15-7-6-11(19)10-13(15)16(22-18)12-4-2-3-5-14(12)20/h2-7,10,18H,8-9H2,1H3,(H,21,23)
InChIKeyHFRHOXTVZFXPQL-UHFFFAOYSA-N
MW423.69 g/mol
LogP3.88
Rot. Bonds5

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

7-bromo-5-(2-chlorophenyl)-3-(2-methoxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 46193494) has the molecular formula C18H16BrClN2O3 and a molecular weight of 423.69 g/mol. Its IUPAC name is 7-bromo-5-(2-chlorophenyl)-3-(2-methoxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-5-(2-chlorophenyl)-3-(2-methoxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID46193494
Molecular FormulaC18H16BrClN2O3
Molecular Weight423.69 g/mol
Exact Mass422.00
IUPAC Name7-bromo-5-(2-chlorophenyl)-3-(2-methoxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOCCOC1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O
InChIInChI=1S/C18H16BrClN2O3/c1-24-8-9-25-18-17(23)21-15-7-6-11(19)10-13(15)16(22-18)12-4-2-3-5-14(12)20/h2-7,10,18H,8-9H2,1H3,(H,21,23)
InChIKeyHFRHOXTVZFXPQL-UHFFFAOYSA-N
XLogP3.88
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.69
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Phenazepam
CID 40113
Metaclazepam
CID 71272
1-(7-Bromo-5-(2-chlorophenyl)-2,3-dihydro-2-oxo-1H-1,4-benzodiazepin-3-yl) butanedioate
CID 629281
3-Hydroxyphenazepam
CID 125820
Lorazepam acetate
CID 17836
7-Bromo-5-(2-chlorophenyl)-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 632515
7-Bromo-5-(2-chlorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl acetate
CID 630731
rac-7-bromo-5-(2-chlorophenyl)-3-ethoxy-1H-benzo[e][1,4]diazepin-2(3H)-one
CID 5089026
Acetic acid 7-bromo-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl ester
CID 627336
7-bromo-5-(4-chlorophenyl)-2-hydroxy-3H-1,4-benzodiazepin-3-yl acetate
CID 3769982
7-Chloro-5-(2-chlorophenyl)-3-(2-hydroxyethoxy)-3H-1,4-benzodiazepin-2-ol
CID 38730
rac-7-bromo-3-(2-hydroxyethoxy)-5-phenyl-1H-benzo[e][1,4]diazepin-2(3H)-one
CID 46193492

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(2-chlorophenyl)-3-(2-methoxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-5-(2-chlorophenyl)-3-(2-methoxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one (CID 46193494) is 7-bromo-5-(2-chlorophenyl)-3-(2-methoxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-5-(2-chlorophenyl)-3-(2-methoxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-5-(2-chlorophenyl)-3-(2-methoxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one is COCCOC1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O.
What is the InChIKey of 7-bromo-5-(2-chlorophenyl)-3-(2-methoxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is HFRHOXTVZFXPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN2O3/c1-24-8-9-25-18-17(23)21-15-7-6-11(19)10-13(15)16(22-18)12-4-2-3-5-14(12)20/h2-7,10,18H,8-9H2,1H3,(H,21,23).
What are the key properties of 7-bromo-5-(2-chlorophenyl)-3-(2-methoxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one?
7-bromo-5-(2-chlorophenyl)-3-(2-methoxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 423.69 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(2-chlorophenyl)-3-(2-methoxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 46193494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).