1-[5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone

C23H24N2O5 — CID 18780493

IUPAC1-[5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone
SMILESCOc1cccc(/C=C/C2=NN(C(C)=O)C(C)Cc3cc4c(cc32)OCO4)c1OC
InChIInChI=1S/C23H24N2O5/c1-14-10-17-11-21-22(30-13-29-21)12-18(17)19(24-25(14)15(2)26)9-8-16-6-5-7-20(27-3)23(16)28-4/h5-9,11-12,14H,10,13H2,1-4H3/b9-8+
InChIKeyCQKQBLAVWNVVRW-CMDGGOBGSA-N
MW408.45 g/mol
LogP3.64
Rot. Bonds4

About 1-[5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone

1-[5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone (PubChem CID 18780493) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 1-[5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone
PubChem CID18780493
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name1-[5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone
SMILESCOc1cccc(/C=C/C2=NN(C(C)=O)C(C)Cc3cc4c(cc32)OCO4)c1OC
InChIInChI=1S/C23H24N2O5/c1-14-10-17-11-21-22(30-13-29-21)12-18(17)19(24-25(14)15(2)26)9-8-16-6-5-7-20(27-3)23(16)28-4/h5-9,11-12,14H,10,13H2,1-4H3/b9-8+
InChIKeyCQKQBLAVWNVVRW-CMDGGOBGSA-N
XLogP3.64
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone?
The IUPAC name of 1-[5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone (CID 18780493) is 1-[5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone.
What is the SMILES notation for 1-[5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone?
The canonical SMILES for 1-[5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone is COc1cccc(/C=C/C2=NN(C(C)=O)C(C)Cc3cc4c(cc32)OCO4)c1OC.
What is the InChIKey of 1-[5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone?
The InChIKey is CQKQBLAVWNVVRW-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-14-10-17-11-21-22(30-13-29-21)12-18(17)19(24-25(14)15(2)26)9-8-16-6-5-7-20(27-3)23(16)28-4/h5-9,11-12,14H,10,13H2,1-4H3/b9-8+.
What are the key properties of 1-[5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone?
1-[5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone has a molecular weight of 408.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone is sourced from PubChem (CID 18780493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).