1-(3-chlorophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one

C17H15ClN2O3 — CID 15388533

IUPAC1-(3-chlorophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one
SMILESCOc1cc2c(cc1OC)C(c1cccc(Cl)c1)=NNC(=O)C2
InChIInChI=1S/C17H15ClN2O3/c1-22-14-7-11-8-16(21)19-20-17(13(11)9-15(14)23-2)10-4-3-5-12(18)6-10/h3-7,9H,8H2,1-2H3,(H,19,21)
InChIKeyVNWHMPGNXVZAFW-UHFFFAOYSA-N
MW330.77 g/mol
LogP2.78
Rot. Bonds3

About 1-(3-chlorophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one

1-(3-chlorophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one (PubChem CID 15388533) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one
PubChem CID15388533
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name1-(3-chlorophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one
SMILESCOc1cc2c(cc1OC)C(c1cccc(Cl)c1)=NNC(=O)C2
InChIInChI=1S/C17H15ClN2O3/c1-22-14-7-11-8-16(21)19-20-17(13(11)9-15(14)23-2)10-4-3-5-12(18)6-10/h3-7,9H,8H2,1-2H3,(H,19,21)
InChIKeyVNWHMPGNXVZAFW-UHFFFAOYSA-N
XLogP2.78
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one?
The IUPAC name of 1-(3-chlorophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one (CID 15388533) is 1-(3-chlorophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one.
What is the SMILES notation for 1-(3-chlorophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one?
The canonical SMILES for 1-(3-chlorophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one is COc1cc2c(cc1OC)C(c1cccc(Cl)c1)=NNC(=O)C2.
What is the InChIKey of 1-(3-chlorophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one?
The InChIKey is VNWHMPGNXVZAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c1-22-14-7-11-8-16(21)19-20-17(13(11)9-15(14)23-2)10-4-3-5-12(18)6-10/h3-7,9H,8H2,1-2H3,(H,19,21).
What are the key properties of 1-(3-chlorophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one?
1-(3-chlorophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one has a molecular weight of 330.77 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepin-4-one is sourced from PubChem (CID 15388533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).