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

C18H14Cl2N2O3 — CID 56693123

IUPAC[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate
SMILESCC(=O)OC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C18H14Cl2N2O3/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
InChIKeySMGIKDCYBWSMLT-UHFFFAOYSA-N
MW377.23 g/mol
LogP3.70
Rot. Bonds2

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

[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate (PubChem CID 56693123) has the molecular formula C18H14Cl2N2O3 and a molecular weight of 377.23 g/mol. Its IUPAC name is [7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate.

Molecular Properties

Compound Name[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate
PubChem CID56693123
Molecular FormulaC18H14Cl2N2O3
Molecular Weight377.23 g/mol
Exact Mass376.04
IUPAC Name[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate
SMILESCC(=O)OC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C18H14Cl2N2O3/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
InChIKeySMGIKDCYBWSMLT-UHFFFAOYSA-N
XLogP3.70
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate?
The IUPAC name of [7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate (CID 56693123) is [7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate.
What is the SMILES notation for [7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate?
The canonical SMILES for [7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate is CC(=O)OC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=O.
What is the InChIKey of [7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate?
The InChIKey is SMGIKDCYBWSMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O3/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-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate?
[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate has a molecular weight of 377.23 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl] acetate is sourced from PubChem (CID 56693123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).