4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7,8-dimethylchromen-2-one

C21H21NO2 — CID 2161899

IUPAC4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CN3CCCc4ccccc43)cc(=O)oc2c1C
InChIInChI=1S/C21H21NO2/c1-14-9-10-18-17(12-20(23)24-21(18)15(14)2)13-22-11-5-7-16-6-3-4-8-19(16)22/h3-4,6,8-10,12H,5,7,11,13H2,1-2H3
InChIKeyBKORKZISOXSUJC-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.36
Rot. Bonds2

About 4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7,8-dimethylchromen-2-one

4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7,8-dimethylchromen-2-one (PubChem CID 2161899) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7,8-dimethylchromen-2-one
PubChem CID2161899
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CN3CCCc4ccccc43)cc(=O)oc2c1C
InChIInChI=1S/C21H21NO2/c1-14-9-10-18-17(12-20(23)24-21(18)15(14)2)13-22-11-5-7-16-6-3-4-8-19(16)22/h3-4,6,8-10,12H,5,7,11,13H2,1-2H3
InChIKeyBKORKZISOXSUJC-UHFFFAOYSA-N
XLogP4.36
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.36
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 4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7,8-dimethylchromen-2-one?
The IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7,8-dimethylchromen-2-one (CID 2161899) is 4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7,8-dimethylchromen-2-one is Cc1ccc2c(CN3CCCc4ccccc43)cc(=O)oc2c1C.
What is the InChIKey of 4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7,8-dimethylchromen-2-one?
The InChIKey is BKORKZISOXSUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-14-9-10-18-17(12-20(23)24-21(18)15(14)2)13-22-11-5-7-16-6-3-4-8-19(16)22/h3-4,6,8-10,12H,5,7,11,13H2,1-2H3.
What are the key properties of 4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7,8-dimethylchromen-2-one?
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7,8-dimethylchromen-2-one has a molecular weight of 319.40 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-7,8-dimethylchromen-2-one is sourced from PubChem (CID 2161899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).