3-(cyclopropylmethyl)-9-methoxy-2,6,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4-one

C20H23NO3 — CID 23467839

IUPAC3-(cyclopropylmethyl)-9-methoxy-2,6,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4-one
SMILESCOc1cccc2c1OC1CCC=C3C(=O)N(CC4CC4)CCC321
InChIInChI=1S/C20H23NO3/c1-23-16-6-2-4-14-18(16)24-17-7-3-5-15-19(22)21(12-13-8-9-13)11-10-20(14,15)17/h2,4-6,13,17H,3,7-12H2,1H3
InChIKeyYJHGSGBCANYTJM-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.06
Rot. Bonds3

About 3-(cyclopropylmethyl)-9-methoxy-2,6,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4-one

3-(cyclopropylmethyl)-9-methoxy-2,6,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4-one (PubChem CID 23467839) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-9-methoxy-2,6,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4-one.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-9-methoxy-2,6,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4-one
PubChem CID23467839
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name3-(cyclopropylmethyl)-9-methoxy-2,6,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4-one
SMILESCOc1cccc2c1OC1CCC=C3C(=O)N(CC4CC4)CCC321
InChIInChI=1S/C20H23NO3/c1-23-16-6-2-4-14-18(16)24-17-7-3-5-15-19(22)21(12-13-8-9-13)11-10-20(14,15)17/h2,4-6,13,17H,3,7-12H2,1H3
InChIKeyYJHGSGBCANYTJM-UHFFFAOYSA-N
XLogP3.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(cyclopropylmethyl)-9-methoxy-2,6,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-9-methoxy-2,6,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4-one?
The IUPAC name of 3-(cyclopropylmethyl)-9-methoxy-2,6,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4-one (CID 23467839) is 3-(cyclopropylmethyl)-9-methoxy-2,6,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4-one.
What is the SMILES notation for 3-(cyclopropylmethyl)-9-methoxy-2,6,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4-one?
The canonical SMILES for 3-(cyclopropylmethyl)-9-methoxy-2,6,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4-one is COc1cccc2c1OC1CCC=C3C(=O)N(CC4CC4)CCC321.
What is the InChIKey of 3-(cyclopropylmethyl)-9-methoxy-2,6,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4-one?
The InChIKey is YJHGSGBCANYTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-23-16-6-2-4-14-18(16)24-17-7-3-5-15-19(22)21(12-13-8-9-13)11-10-20(14,15)17/h2,4-6,13,17H,3,7-12H2,1H3.
What are the key properties of 3-(cyclopropylmethyl)-9-methoxy-2,6,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4-one?
3-(cyclopropylmethyl)-9-methoxy-2,6,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4-one has a molecular weight of 325.41 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-9-methoxy-2,6,7,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4-one is sourced from PubChem (CID 23467839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).