8,9-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one

C21H24N2O6 — CID 118732623

IUPAC8,9-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one
SMILESCOc1cc(C2=NCC(=O)N(C)c3c2ccc(OC)c3OC)cc(OC)c1OC
InChIInChI=1S/C21H24N2O6/c1-23-17(24)11-22-18(13-7-8-14(25-2)21(29-6)19(13)23)12-9-15(26-3)20(28-5)16(10-12)27-4/h7-10H,11H2,1-6H3
InChIKeyJTLZTTAWOCXVIH-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.54
Rot. Bonds6

About 8,9-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one

8,9-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 118732623) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is 8,9-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name8,9-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one
PubChem CID118732623
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name8,9-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one
SMILESCOc1cc(C2=NCC(=O)N(C)c3c2ccc(OC)c3OC)cc(OC)c1OC
InChIInChI=1S/C21H24N2O6/c1-23-17(24)11-22-18(13-7-8-14(25-2)21(29-6)19(13)23)12-9-15(26-3)20(28-5)16(10-12)27-4/h7-10H,11H2,1-6H3
InChIKeyJTLZTTAWOCXVIH-UHFFFAOYSA-N
XLogP2.54
TPSA78.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7,8-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one
CID 118732622
3-[9-(2-aminoethynyl)-7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile
CID 10474540
7-methoxy-5-(3,4,5-trimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 118732616
5-[3,5-bis(trifluoromethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one
CID 87843112
5-(3,4-dimethoxy-5-methylselanylphenyl)-9-hydroxy-8-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one
CID 155512471
7-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 58983041
5-[3-(hydroxymethyl)phenyl]-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one
CID 69154835
7,8-dimethoxy-1-methyl-5-(3-nitrophenyl)-3H-1,4-benzodiazepin-2-one
CID 10066769
5-(2,4-dichlorophenyl)-7-(2,6-dimethoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 69288633
3-(8-methoxy-1-methyl-2-oxo-7-phenyl-3H-1,4-benzodiazepin-5-yl)benzonitrile
CID 11246008
6,7-dimethyl-1-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 1169711
3-(8-methoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzamide
CID 10448865

Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 8,9-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one (CID 118732623) is 8,9-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 8,9-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 8,9-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one is COc1cc(C2=NCC(=O)N(C)c3c2ccc(OC)c3OC)cc(OC)c1OC.
What is the InChIKey of 8,9-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is JTLZTTAWOCXVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-23-17(24)11-22-18(13-7-8-14(25-2)21(29-6)19(13)23)12-9-15(26-3)20(28-5)16(10-12)27-4/h7-10H,11H2,1-6H3.
What are the key properties of 8,9-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one?
8,9-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 400.43 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 118732623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).