1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-2,3-benzodiazepin-3-yl]ethanone

C23H26N2O5 — CID 634305

IUPAC1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-2,3-benzodiazepin-3-yl]ethanone
SMILESCCC1=CN(C(C)=O)N=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21
InChIInChI=1S/C23H26N2O5/c1-7-15-13-25(14(2)26)24-23(16-8-9-19(27-3)20(10-16)28-4)18-12-22(30-6)21(29-5)11-17(15)18/h8-13H,7H2,1-6H3
InChIKeyXYAIAPOCNPSNFC-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.09
Rot. Bonds6

About 1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-2,3-benzodiazepin-3-yl]ethanone

1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-2,3-benzodiazepin-3-yl]ethanone (PubChem CID 634305) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-2,3-benzodiazepin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-2,3-benzodiazepin-3-yl]ethanone
PubChem CID634305
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-2,3-benzodiazepin-3-yl]ethanone
SMILESCCC1=CN(C(C)=O)N=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21
InChIInChI=1S/C23H26N2O5/c1-7-15-13-25(14(2)26)24-23(16-8-9-19(27-3)20(10-16)28-4)18-12-22(30-6)21(29-5)11-17(15)18/h8-13H,7H2,1-6H3
InChIKeyXYAIAPOCNPSNFC-UHFFFAOYSA-N
XLogP4.09
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-2,3-benzodiazepin-3-yl]ethanone?
The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-2,3-benzodiazepin-3-yl]ethanone (CID 634305) is 1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-2,3-benzodiazepin-3-yl]ethanone.
What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-2,3-benzodiazepin-3-yl]ethanone?
The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-2,3-benzodiazepin-3-yl]ethanone is CCC1=CN(C(C)=O)N=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21.
What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-2,3-benzodiazepin-3-yl]ethanone?
The InChIKey is XYAIAPOCNPSNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-7-15-13-25(14(2)26)24-23(16-8-9-19(27-3)20(10-16)28-4)18-12-22(30-6)21(29-5)11-17(15)18/h8-13H,7H2,1-6H3.
What are the key properties of 1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-2,3-benzodiazepin-3-yl]ethanone?
1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-2,3-benzodiazepin-3-yl]ethanone has a molecular weight of 410.47 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-2,3-benzodiazepin-3-yl]ethanone is sourced from PubChem (CID 634305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).