3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)chromen-2-one

C27H23NO5 — CID 24685630

IUPAC3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)chromen-2-one
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)c1cc3ccccc3oc1=O)CC2
InChIInChI=1S/C27H23NO5/c1-31-23-15-18-12-13-28(25(17-8-4-3-5-9-17)20(18)16-24(23)32-2)26(29)21-14-19-10-6-7-11-22(19)33-27(21)30/h3-11,14-16,25H,12-13H2,1-2H3
InChIKeyQKRRSAJAYIVFLI-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.60
Rot. Bonds4

About 3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)chromen-2-one

3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)chromen-2-one (PubChem CID 24685630) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is 3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)chromen-2-one.

Molecular Properties

Compound Name3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)chromen-2-one
PubChem CID24685630
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)chromen-2-one
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)c1cc3ccccc3oc1=O)CC2
InChIInChI=1S/C27H23NO5/c1-31-23-15-18-12-13-28(25(17-8-4-3-5-9-17)20(18)16-24(23)32-2)26(29)21-14-19-10-6-7-11-22(19)33-27(21)30/h3-11,14-16,25H,12-13H2,1-2H3
InChIKeyQKRRSAJAYIVFLI-UHFFFAOYSA-N
XLogP4.60
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)chromen-2-one?
The IUPAC name of 3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)chromen-2-one (CID 24685630) is 3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)chromen-2-one.
What is the SMILES notation for 3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)chromen-2-one?
The canonical SMILES for 3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)chromen-2-one is COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)c1cc3ccccc3oc1=O)CC2.
What is the InChIKey of 3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)chromen-2-one?
The InChIKey is QKRRSAJAYIVFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5/c1-31-23-15-18-12-13-28(25(17-8-4-3-5-9-17)20(18)16-24(23)32-2)26(29)21-14-19-10-6-7-11-22(19)33-27(21)30/h3-11,14-16,25H,12-13H2,1-2H3.
What are the key properties of 3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)chromen-2-one?
3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)chromen-2-one has a molecular weight of 441.48 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)chromen-2-one is sourced from PubChem (CID 24685630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).