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

C17H12BrClN2O3 — CID 630731

IUPAC[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate
SMILESCC(=O)OC1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O
InChIInChI=1S/C17H12BrClN2O3/c1-9(22)24-17-16(23)20-14-7-6-10(18)8-12(14)15(21-17)11-4-2-3-5-13(11)19/h2-8,17H,1H3,(H,20,23)
InChIKeyWFNOHKYMHSJTSM-UHFFFAOYSA-N
MW407.65 g/mol
LogP3.78
Rot. Bonds2

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

[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate (PubChem CID 630731) has the molecular formula C17H12BrClN2O3 and a molecular weight of 407.65 g/mol. Its IUPAC name is [7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate.

Molecular Properties

Compound Name[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate
PubChem CID630731
Molecular FormulaC17H12BrClN2O3
Molecular Weight407.65 g/mol
Exact Mass405.97
IUPAC Name[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate
SMILESCC(=O)OC1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O
InChIInChI=1S/C17H12BrClN2O3/c1-9(22)24-17-16(23)20-14-7-6-10(18)8-12(14)15(21-17)11-4-2-3-5-13(11)19/h2-8,17H,1H3,(H,20,23)
InChIKeyWFNOHKYMHSJTSM-UHFFFAOYSA-N
XLogP3.78
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.65
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate?
The IUPAC name of [7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate (CID 630731) is [7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate.
What is the SMILES notation for [7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate?
The canonical SMILES for [7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate is CC(=O)OC1N=C(c2ccccc2Cl)c2cc(Br)ccc2NC1=O.
What is the InChIKey of [7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate?
The InChIKey is WFNOHKYMHSJTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN2O3/c1-9(22)24-17-16(23)20-14-7-6-10(18)8-12(14)15(21-17)11-4-2-3-5-13(11)19/h2-8,17H,1H3,(H,20,23).
What are the key properties of [7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate?
[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate has a molecular weight of 407.65 g/mol, XLogP of 3.78, 2 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)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate is sourced from PubChem (CID 630731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).