[7-bromo-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate

C18H14BrClN2O3 — CID 631729

IUPAC[7-bromo-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate
SMILESCC(=O)OC1N=C(c2ccccc2Cl)c2cc(Br)ccc2N(C)C1=O
InChIInChI=1S/C18H14BrClN2O3/c1-10(23)25-17-18(24)22(2)15-8-7-11(19)9-13(15)16(21-17)12-5-3-4-6-14(12)20/h3-9,17H,1-2H3
InChIKeyKQFNCAFJMKHPCH-UHFFFAOYSA-N
MW421.68 g/mol
LogP3.81
Rot. Bonds2

About [7-bromo-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate

[7-bromo-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate (PubChem CID 631729) has the molecular formula C18H14BrClN2O3 and a molecular weight of 421.68 g/mol. Its IUPAC name is [7-bromo-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate.

Molecular Properties

Compound Name[7-bromo-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate
PubChem CID631729
Molecular FormulaC18H14BrClN2O3
Molecular Weight421.68 g/mol
Exact Mass419.99
IUPAC Name[7-bromo-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate
SMILESCC(=O)OC1N=C(c2ccccc2Cl)c2cc(Br)ccc2N(C)C1=O
InChIInChI=1S/C18H14BrClN2O3/c1-10(23)25-17-18(24)22(2)15-8-7-11(19)9-13(15)16(21-17)12-5-3-4-6-14(12)20/h3-9,17H,1-2H3
InChIKeyKQFNCAFJMKHPCH-UHFFFAOYSA-N
XLogP3.81
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.68
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Camazepam
CID 37367
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
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
Acetic acid 7-bromo-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl ester
CID 629081
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
Temazepam acetate
CID 86793
Lormetazepam acetate
CID 56693123

Frequently Asked Questions

What is the IUPAC name of [7-bromo-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate?
The IUPAC name of [7-bromo-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate (CID 631729) is [7-bromo-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate.
What is the SMILES notation for [7-bromo-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate?
The canonical SMILES for [7-bromo-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate is CC(=O)OC1N=C(c2ccccc2Cl)c2cc(Br)ccc2N(C)C1=O.
What is the InChIKey of [7-bromo-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate?
The InChIKey is KQFNCAFJMKHPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClN2O3/c1-10(23)25-17-18(24)22(2)15-8-7-11(19)9-13(15)16(21-17)12-5-3-4-6-14(12)20/h3-9,17H,1-2H3.
What are the key properties of [7-bromo-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate?
[7-bromo-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate has a molecular weight of 421.68 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-bromo-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate is sourced from PubChem (CID 631729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).