3-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylchromen-2-one

C23H21NO2 — CID 709478

IUPAC3-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylchromen-2-one
SMILESO=c1oc2ccccc2cc1C1=NC2(CCCCC2)Cc2ccccc21
InChIInChI=1S/C23H21NO2/c25-22-19(14-16-8-3-5-11-20(16)26-22)21-18-10-4-2-9-17(18)15-23(24-21)12-6-1-7-13-23/h2-5,8-11,14H,1,6-7,12-13,15H2
InChIKeyKOBQFTDAWUCPLS-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.89
Rot. Bonds1

About 3-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylchromen-2-one

3-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylchromen-2-one (PubChem CID 709478) has the molecular formula C23H21NO2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylchromen-2-one.

Molecular Properties

Compound Name3-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylchromen-2-one
PubChem CID709478
Molecular FormulaC23H21NO2
Molecular Weight343.43 g/mol
Exact Mass343.16
IUPAC Name3-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylchromen-2-one
SMILESO=c1oc2ccccc2cc1C1=NC2(CCCCC2)Cc2ccccc21
InChIInChI=1S/C23H21NO2/c25-22-19(14-16-8-3-5-11-20(16)26-22)21-18-10-4-2-9-17(18)15-23(24-21)12-6-1-7-13-23/h2-5,8-11,14H,1,6-7,12-13,15H2
InChIKeyKOBQFTDAWUCPLS-UHFFFAOYSA-N
XLogP4.89
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylchromen-2-one?
The IUPAC name of 3-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylchromen-2-one (CID 709478) is 3-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylchromen-2-one.
What is the SMILES notation for 3-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylchromen-2-one?
The canonical SMILES for 3-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylchromen-2-one is O=c1oc2ccccc2cc1C1=NC2(CCCCC2)Cc2ccccc21.
What is the InChIKey of 3-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylchromen-2-one?
The InChIKey is KOBQFTDAWUCPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2/c25-22-19(14-16-8-3-5-11-20(16)26-22)21-18-10-4-2-9-17(18)15-23(24-21)12-6-1-7-13-23/h2-5,8-11,14H,1,6-7,12-13,15H2.
What are the key properties of 3-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylchromen-2-one?
3-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylchromen-2-one has a molecular weight of 343.43 g/mol, XLogP of 4.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylchromen-2-one is sourced from PubChem (CID 709478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).