2-(1,3-benzodioxol-5-yl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one

C19H17NO4 — CID 906517

IUPAC2-(1,3-benzodioxol-5-yl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one
SMILESCOc1cccc(=O)c2c(C)n(-c3ccc4c(c3)OCO4)c(C)c12
InChIInChI=1S/C19H17NO4/c1-11-18-14(21)5-4-6-16(22-3)19(18)12(2)20(11)13-7-8-15-17(9-13)24-10-23-15/h4-9H,10H2,1-3H3
InChIKeyGGXKNUNKTQKFHW-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.34
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one

2-(1,3-benzodioxol-5-yl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one (PubChem CID 906517) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one
PubChem CID906517
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one
SMILESCOc1cccc(=O)c2c(C)n(-c3ccc4c(c3)OCO4)c(C)c12
InChIInChI=1S/C19H17NO4/c1-11-18-14(21)5-4-6-16(22-3)19(18)12(2)20(11)13-7-8-15-17(9-13)24-10-23-15/h4-9H,10H2,1-3H3
InChIKeyGGXKNUNKTQKFHW-UHFFFAOYSA-N
XLogP3.34
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one (CID 906517) is 2-(1,3-benzodioxol-5-yl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one is COc1cccc(=O)c2c(C)n(-c3ccc4c(c3)OCO4)c(C)c12.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one?
The InChIKey is GGXKNUNKTQKFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-11-18-14(21)5-4-6-16(22-3)19(18)12(2)20(11)13-7-8-15-17(9-13)24-10-23-15/h4-9H,10H2,1-3H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one?
2-(1,3-benzodioxol-5-yl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one has a molecular weight of 323.35 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-methoxy-1,3-dimethylcyclohepta[c]pyrrol-8-one is sourced from PubChem (CID 906517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).