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

C19H19ClN2O3 — CID 57390279

IUPAC1-(4-chlorophenyl)-7,8-diethoxy-3,5-dihydro-2,3-benzodiazepin-4-one
SMILESCCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)=NNC(=O)C2
InChIInChI=1S/C19H19ClN2O3/c1-3-24-16-9-13-10-18(23)21-22-19(12-5-7-14(20)8-6-12)15(13)11-17(16)25-4-2/h5-9,11H,3-4,10H2,1-2H3,(H,21,23)
InChIKeyJTKCQABINWMTBB-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.56
Rot. Bonds5

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

1-(4-chlorophenyl)-7,8-diethoxy-3,5-dihydro-2,3-benzodiazepin-4-one (PubChem CID 57390279) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-7,8-diethoxy-3,5-dihydro-2,3-benzodiazepin-4-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-7,8-diethoxy-3,5-dihydro-2,3-benzodiazepin-4-one
PubChem CID57390279
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name1-(4-chlorophenyl)-7,8-diethoxy-3,5-dihydro-2,3-benzodiazepin-4-one
SMILESCCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)=NNC(=O)C2
InChIInChI=1S/C19H19ClN2O3/c1-3-24-16-9-13-10-18(23)21-22-19(12-5-7-14(20)8-6-12)15(13)11-17(16)25-4-2/h5-9,11H,3-4,10H2,1-2H3,(H,21,23)
InChIKeyJTKCQABINWMTBB-UHFFFAOYSA-N
XLogP3.56
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-7,8-diethoxy-3,5-dihydro-2,3-benzodiazepin-4-one?
The IUPAC name of 1-(4-chlorophenyl)-7,8-diethoxy-3,5-dihydro-2,3-benzodiazepin-4-one (CID 57390279) is 1-(4-chlorophenyl)-7,8-diethoxy-3,5-dihydro-2,3-benzodiazepin-4-one.
What is the SMILES notation for 1-(4-chlorophenyl)-7,8-diethoxy-3,5-dihydro-2,3-benzodiazepin-4-one?
The canonical SMILES for 1-(4-chlorophenyl)-7,8-diethoxy-3,5-dihydro-2,3-benzodiazepin-4-one is CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)=NNC(=O)C2.
What is the InChIKey of 1-(4-chlorophenyl)-7,8-diethoxy-3,5-dihydro-2,3-benzodiazepin-4-one?
The InChIKey is JTKCQABINWMTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-3-24-16-9-13-10-18(23)21-22-19(12-5-7-14(20)8-6-12)15(13)11-17(16)25-4-2/h5-9,11H,3-4,10H2,1-2H3,(H,21,23).
What are the key properties of 1-(4-chlorophenyl)-7,8-diethoxy-3,5-dihydro-2,3-benzodiazepin-4-one?
1-(4-chlorophenyl)-7,8-diethoxy-3,5-dihydro-2,3-benzodiazepin-4-one has a molecular weight of 358.83 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-7,8-diethoxy-3,5-dihydro-2,3-benzodiazepin-4-one is sourced from PubChem (CID 57390279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).