1-[(4-methylpiperidin-1-yl)methyl]benzo[f]chromen-3-one

C20H21NO2 — CID 942589

IUPAC1-[(4-methylpiperidin-1-yl)methyl]benzo[f]chromen-3-one
SMILESCC1CCN(Cc2cc(=O)oc3ccc4ccccc4c23)CC1
InChIInChI=1S/C20H21NO2/c1-14-8-10-21(11-9-14)13-16-12-19(22)23-18-7-6-15-4-2-3-5-17(15)20(16)18/h2-7,12,14H,8-11,13H2,1H3
InChIKeyQKTSAYHGKPREBM-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.18
Rot. Bonds2

About 1-[(4-methylpiperidin-1-yl)methyl]benzo[f]chromen-3-one

1-[(4-methylpiperidin-1-yl)methyl]benzo[f]chromen-3-one (PubChem CID 942589) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-[(4-methylpiperidin-1-yl)methyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[(4-methylpiperidin-1-yl)methyl]benzo[f]chromen-3-one
PubChem CID942589
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name1-[(4-methylpiperidin-1-yl)methyl]benzo[f]chromen-3-one
SMILESCC1CCN(Cc2cc(=O)oc3ccc4ccccc4c23)CC1
InChIInChI=1S/C20H21NO2/c1-14-8-10-21(11-9-14)13-16-12-19(22)23-18-7-6-15-4-2-3-5-17(15)20(16)18/h2-7,12,14H,8-11,13H2,1H3
InChIKeyQKTSAYHGKPREBM-UHFFFAOYSA-N
XLogP4.18
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylpiperidin-1-yl)methyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[(4-methylpiperidin-1-yl)methyl]benzo[f]chromen-3-one (CID 942589) is 1-[(4-methylpiperidin-1-yl)methyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[(4-methylpiperidin-1-yl)methyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[(4-methylpiperidin-1-yl)methyl]benzo[f]chromen-3-one is CC1CCN(Cc2cc(=O)oc3ccc4ccccc4c23)CC1.
What is the InChIKey of 1-[(4-methylpiperidin-1-yl)methyl]benzo[f]chromen-3-one?
The InChIKey is QKTSAYHGKPREBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-14-8-10-21(11-9-14)13-16-12-19(22)23-18-7-6-15-4-2-3-5-17(15)20(16)18/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of 1-[(4-methylpiperidin-1-yl)methyl]benzo[f]chromen-3-one?
1-[(4-methylpiperidin-1-yl)methyl]benzo[f]chromen-3-one has a molecular weight of 307.39 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylpiperidin-1-yl)methyl]benzo[f]chromen-3-one is sourced from PubChem (CID 942589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).