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

C17H14BrClN2O3 — CID 46193493

IUPAC7-bromo-5-(2-chlorophenyl)-3-(2-hydroxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc(Br)cc2C(c2ccccc2Cl)=NC1OCCO
InChIInChI=1S/C17H14BrClN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)21-17(16(23)20-14)24-8-7-22/h1-6,9,17,22H,7-8H2,(H,20,23)
InChIKeyPNRBJZRPRATNDB-UHFFFAOYSA-N
MW409.67 g/mol
LogP3.23
Rot. Bonds4

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

7-bromo-5-(2-chlorophenyl)-3-(2-hydroxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 46193493) has the molecular formula C17H14BrClN2O3 and a molecular weight of 409.67 g/mol. Its IUPAC name is 7-bromo-5-(2-chlorophenyl)-3-(2-hydroxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-5-(2-chlorophenyl)-3-(2-hydroxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID46193493
Molecular FormulaC17H14BrClN2O3
Molecular Weight409.67 g/mol
Exact Mass407.99
IUPAC Name7-bromo-5-(2-chlorophenyl)-3-(2-hydroxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc(Br)cc2C(c2ccccc2Cl)=NC1OCCO
InChIInChI=1S/C17H14BrClN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)21-17(16(23)20-14)24-8-7-22/h1-6,9,17,22H,7-8H2,(H,20,23)
InChIKeyPNRBJZRPRATNDB-UHFFFAOYSA-N
XLogP3.23
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.67
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(2-chlorophenyl)-3-(2-hydroxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-5-(2-chlorophenyl)-3-(2-hydroxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one (CID 46193493) is 7-bromo-5-(2-chlorophenyl)-3-(2-hydroxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-5-(2-chlorophenyl)-3-(2-hydroxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-5-(2-chlorophenyl)-3-(2-hydroxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccc(Br)cc2C(c2ccccc2Cl)=NC1OCCO.
What is the InChIKey of 7-bromo-5-(2-chlorophenyl)-3-(2-hydroxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is PNRBJZRPRATNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)21-17(16(23)20-14)24-8-7-22/h1-6,9,17,22H,7-8H2,(H,20,23).
What are the key properties of 7-bromo-5-(2-chlorophenyl)-3-(2-hydroxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one?
7-bromo-5-(2-chlorophenyl)-3-(2-hydroxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 409.67 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(2-chlorophenyl)-3-(2-hydroxyethoxy)-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 46193493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).