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

C17H14BrClN2O2 — CID 5089026

IUPAC7-bromo-5-(2-chlorophenyl)-3-ethoxy-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCCOC1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O
InChIInChI=1S/C17H14BrClN2O2/c1-2-23-17-16(22)20-14-8-7-10(18)9-12(14)15(21-17)11-5-3-4-6-13(11)19/h3-9,17H,2H2,1H3,(H,20,22)
InChIKeyXPAPUEYFDNAANX-UHFFFAOYSA-N
MW393.67 g/mol
LogP4.25
Rot. Bonds3

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

7-bromo-5-(2-chlorophenyl)-3-ethoxy-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 5089026) has the molecular formula C17H14BrClN2O2 and a molecular weight of 393.67 g/mol. Its IUPAC name is 7-bromo-5-(2-chlorophenyl)-3-ethoxy-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-5-(2-chlorophenyl)-3-ethoxy-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID5089026
Molecular FormulaC17H14BrClN2O2
Molecular Weight393.67 g/mol
Exact Mass391.99
IUPAC Name7-bromo-5-(2-chlorophenyl)-3-ethoxy-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCCOC1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O
InChIInChI=1S/C17H14BrClN2O2/c1-2-23-17-16(22)20-14-8-7-10(18)9-12(14)15(21-17)11-5-3-4-6-13(11)19/h3-9,17H,2H2,1H3,(H,20,22)
InChIKeyXPAPUEYFDNAANX-UHFFFAOYSA-N
XLogP4.25
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.67
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
(+-)-Oxazepam acetate
CID 102697
7-Bromo-5-(2-chlorophenyl)-1-methyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 632515
Lorazepam acetate
CID 17836
7-Bromo-5-(2-chlorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl acetate
CID 630731
7-Bromo-3-hydroxy-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 627325
Acetic acid 7-bromo-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl ester
CID 629081
7-bromo-5-(4-chlorophenyl)-2-hydroxy-3H-1,4-benzodiazepin-3-yl acetate
CID 3769982
3-O-Ethyloxazepam
CID 99968

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(2-chlorophenyl)-3-ethoxy-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-5-(2-chlorophenyl)-3-ethoxy-1,3-dihydro-1,4-benzodiazepin-2-one (CID 5089026) is 7-bromo-5-(2-chlorophenyl)-3-ethoxy-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-5-(2-chlorophenyl)-3-ethoxy-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-5-(2-chlorophenyl)-3-ethoxy-1,3-dihydro-1,4-benzodiazepin-2-one is CCOC1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O.
What is the InChIKey of 7-bromo-5-(2-chlorophenyl)-3-ethoxy-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is XPAPUEYFDNAANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2O2/c1-2-23-17-16(22)20-14-8-7-10(18)9-12(14)15(21-17)11-5-3-4-6-13(11)19/h3-9,17H,2H2,1H3,(H,20,22).
What are the key properties of 7-bromo-5-(2-chlorophenyl)-3-ethoxy-1,3-dihydro-1,4-benzodiazepin-2-one?
7-bromo-5-(2-chlorophenyl)-3-ethoxy-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 393.67 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(2-chlorophenyl)-3-ethoxy-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 5089026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).