5-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C17H15ClN2O3 — CID 20898924

IUPAC5-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESO=C1CCN(C(=O)COc2ccc(Cl)cc2)c2ccccc2N1
InChIInChI=1S/C17H15ClN2O3/c18-12-5-7-13(8-6-12)23-11-17(22)20-10-9-16(21)19-14-3-1-2-4-15(14)20/h1-8H,9-11H2,(H,19,21)
InChIKeyQXXBSPCRHCFHNX-UHFFFAOYSA-N
MW330.77 g/mol
LogP3.09
Rot. Bonds3

About 5-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 20898924) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is 5-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID20898924
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name5-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESO=C1CCN(C(=O)COc2ccc(Cl)cc2)c2ccccc2N1
InChIInChI=1S/C17H15ClN2O3/c18-12-5-7-13(8-6-12)23-11-17(22)20-10-9-16(21)19-14-3-1-2-4-15(14)20/h1-8H,9-11H2,(H,19,21)
InChIKeyQXXBSPCRHCFHNX-UHFFFAOYSA-N
XLogP3.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 20898924) is 5-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is O=C1CCN(C(=O)COc2ccc(Cl)cc2)c2ccccc2N1.
What is the InChIKey of 5-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is QXXBSPCRHCFHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c18-12-5-7-13(8-6-12)23-11-17(22)20-10-9-16(21)19-14-3-1-2-4-15(14)20/h1-8H,9-11H2,(H,19,21).
What are the key properties of 5-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 330.77 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 20898924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).