7,8-dimethoxy-1-[4-(4-methoxyphenyl)phenyl]-3-methyl-5H-2,3-benzodiazepin-4-one

C25H24N2O4 — CID 67550645

IUPAC7,8-dimethoxy-1-[4-(4-methoxyphenyl)phenyl]-3-methyl-5H-2,3-benzodiazepin-4-one
SMILESCOc1ccc(-c2ccc(C3=NN(C)C(=O)Cc4cc(OC)c(OC)cc43)cc2)cc1
InChIInChI=1S/C25H24N2O4/c1-27-24(28)14-19-13-22(30-3)23(31-4)15-21(19)25(26-27)18-7-5-16(6-8-18)17-9-11-20(29-2)12-10-17/h5-13,15H,14H2,1-4H3
InChIKeyJEFSPAVNHMTXPS-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.15
Rot. Bonds5

About 7,8-dimethoxy-1-[4-(4-methoxyphenyl)phenyl]-3-methyl-5H-2,3-benzodiazepin-4-one

7,8-dimethoxy-1-[4-(4-methoxyphenyl)phenyl]-3-methyl-5H-2,3-benzodiazepin-4-one (PubChem CID 67550645) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 7,8-dimethoxy-1-[4-(4-methoxyphenyl)phenyl]-3-methyl-5H-2,3-benzodiazepin-4-one.

Molecular Properties

Compound Name7,8-dimethoxy-1-[4-(4-methoxyphenyl)phenyl]-3-methyl-5H-2,3-benzodiazepin-4-one
PubChem CID67550645
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name7,8-dimethoxy-1-[4-(4-methoxyphenyl)phenyl]-3-methyl-5H-2,3-benzodiazepin-4-one
SMILESCOc1ccc(-c2ccc(C3=NN(C)C(=O)Cc4cc(OC)c(OC)cc43)cc2)cc1
InChIInChI=1S/C25H24N2O4/c1-27-24(28)14-19-13-22(30-3)23(31-4)15-21(19)25(26-27)18-7-5-16(6-8-18)17-9-11-20(29-2)12-10-17/h5-13,15H,14H2,1-4H3
InChIKeyJEFSPAVNHMTXPS-UHFFFAOYSA-N
XLogP4.15
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-1-[4-(4-methoxyphenyl)phenyl]-3-methyl-5H-2,3-benzodiazepin-4-one?
The IUPAC name of 7,8-dimethoxy-1-[4-(4-methoxyphenyl)phenyl]-3-methyl-5H-2,3-benzodiazepin-4-one (CID 67550645) is 7,8-dimethoxy-1-[4-(4-methoxyphenyl)phenyl]-3-methyl-5H-2,3-benzodiazepin-4-one.
What is the SMILES notation for 7,8-dimethoxy-1-[4-(4-methoxyphenyl)phenyl]-3-methyl-5H-2,3-benzodiazepin-4-one?
The canonical SMILES for 7,8-dimethoxy-1-[4-(4-methoxyphenyl)phenyl]-3-methyl-5H-2,3-benzodiazepin-4-one is COc1ccc(-c2ccc(C3=NN(C)C(=O)Cc4cc(OC)c(OC)cc43)cc2)cc1.
What is the InChIKey of 7,8-dimethoxy-1-[4-(4-methoxyphenyl)phenyl]-3-methyl-5H-2,3-benzodiazepin-4-one?
The InChIKey is JEFSPAVNHMTXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-27-24(28)14-19-13-22(30-3)23(31-4)15-21(19)25(26-27)18-7-5-16(6-8-18)17-9-11-20(29-2)12-10-17/h5-13,15H,14H2,1-4H3.
What are the key properties of 7,8-dimethoxy-1-[4-(4-methoxyphenyl)phenyl]-3-methyl-5H-2,3-benzodiazepin-4-one?
7,8-dimethoxy-1-[4-(4-methoxyphenyl)phenyl]-3-methyl-5H-2,3-benzodiazepin-4-one has a molecular weight of 416.48 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-1-[4-(4-methoxyphenyl)phenyl]-3-methyl-5H-2,3-benzodiazepin-4-one is sourced from PubChem (CID 67550645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).