7-[(4-phenylpiperidin-1-yl)methyl]chromen-2-one

C21H21NO2 — CID 10639353

IUPAC7-[(4-phenylpiperidin-1-yl)methyl]chromen-2-one
SMILESO=c1ccc2ccc(CN3CCC(c4ccccc4)CC3)cc2o1
InChIInChI=1S/C21H21NO2/c23-21-9-8-19-7-6-16(14-20(19)24-21)15-22-12-10-18(11-13-22)17-4-2-1-3-5-17/h1-9,14,18H,10-13,15H2
InChIKeyHZKDBOWQUKNOJS-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.17
Rot. Bonds3

About 7-[(4-phenylpiperidin-1-yl)methyl]chromen-2-one

7-[(4-phenylpiperidin-1-yl)methyl]chromen-2-one (PubChem CID 10639353) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 7-[(4-phenylpiperidin-1-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name7-[(4-phenylpiperidin-1-yl)methyl]chromen-2-one
PubChem CID10639353
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name7-[(4-phenylpiperidin-1-yl)methyl]chromen-2-one
SMILESO=c1ccc2ccc(CN3CCC(c4ccccc4)CC3)cc2o1
InChIInChI=1S/C21H21NO2/c23-21-9-8-19-7-6-16(14-20(19)24-21)15-22-12-10-18(11-13-22)17-4-2-1-3-5-17/h1-9,14,18H,10-13,15H2
InChIKeyHZKDBOWQUKNOJS-UHFFFAOYSA-N
XLogP4.17
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.17
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 7-[(4-phenylpiperidin-1-yl)methyl]chromen-2-one?
The IUPAC name of 7-[(4-phenylpiperidin-1-yl)methyl]chromen-2-one (CID 10639353) is 7-[(4-phenylpiperidin-1-yl)methyl]chromen-2-one.
What is the SMILES notation for 7-[(4-phenylpiperidin-1-yl)methyl]chromen-2-one?
The canonical SMILES for 7-[(4-phenylpiperidin-1-yl)methyl]chromen-2-one is O=c1ccc2ccc(CN3CCC(c4ccccc4)CC3)cc2o1.
What is the InChIKey of 7-[(4-phenylpiperidin-1-yl)methyl]chromen-2-one?
The InChIKey is HZKDBOWQUKNOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c23-21-9-8-19-7-6-16(14-20(19)24-21)15-22-12-10-18(11-13-22)17-4-2-1-3-5-17/h1-9,14,18H,10-13,15H2.
What are the key properties of 7-[(4-phenylpiperidin-1-yl)methyl]chromen-2-one?
7-[(4-phenylpiperidin-1-yl)methyl]chromen-2-one has a molecular weight of 319.40 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-phenylpiperidin-1-yl)methyl]chromen-2-one is sourced from PubChem (CID 10639353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).