2-(3,5-dimethylpiperidine-1-carbonyl)benzo[f]chromen-3-one

C21H21NO3 — CID 16645671

IUPAC2-(3,5-dimethylpiperidine-1-carbonyl)benzo[f]chromen-3-one
SMILESCC1CC(C)CN(C(=O)c2cc3c(ccc4ccccc43)oc2=O)C1
InChIInChI=1S/C21H21NO3/c1-13-9-14(2)12-22(11-13)20(23)18-10-17-16-6-4-3-5-15(16)7-8-19(17)25-21(18)24/h3-8,10,13-14H,9,11-12H2,1-2H3
InChIKeyMTCSBGNEUVIVSR-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.06
Rot. Bonds1

About 2-(3,5-dimethylpiperidine-1-carbonyl)benzo[f]chromen-3-one

2-(3,5-dimethylpiperidine-1-carbonyl)benzo[f]chromen-3-one (PubChem CID 16645671) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-(3,5-dimethylpiperidine-1-carbonyl)benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-(3,5-dimethylpiperidine-1-carbonyl)benzo[f]chromen-3-one
PubChem CID16645671
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name2-(3,5-dimethylpiperidine-1-carbonyl)benzo[f]chromen-3-one
SMILESCC1CC(C)CN(C(=O)c2cc3c(ccc4ccccc43)oc2=O)C1
InChIInChI=1S/C21H21NO3/c1-13-9-14(2)12-22(11-13)20(23)18-10-17-16-6-4-3-5-15(16)7-8-19(17)25-21(18)24/h3-8,10,13-14H,9,11-12H2,1-2H3
InChIKeyMTCSBGNEUVIVSR-UHFFFAOYSA-N
XLogP4.06
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.06
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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Related Compounds

1-(3-oxobenzo[f]chromene-2-carbonyl)piperidine-4-carboxamide
CID 19132814
2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzo[f]chromen-3-one
CID 19132811
N-[4-[4-(3-oxobenzo[f]chromene-2-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 19132942
2-(2,2-dimethylpropanoyl)benzo[f]chromen-3-one
CID 12060597
N-methyl-N-(1-methylpiperidin-4-yl)-3-oxobenzo[f]chromene-2-carboxamide
CID 19154858
2-(adamantane-1-carbonyl)benzo[f]chromen-3-one
CID 13067769
3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 2146242
N-[(1S,2R)-2-methylcyclohexyl]-3-oxobenzo[f]chromene-2-carboxamide
CID 900146
4-(3-oxobenzo[f]chromene-2-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 16863949
2-benzo[e][1]benzofuran-1-yl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4628724
(3,5-dimethylpiperidin-1-yl)-(2-methylquinolin-4-yl)methanone
CID 51161951
N-ethyl-3-oxo-N-phenylbenzo[f]chromene-2-carboxamide
CID 16645676

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpiperidine-1-carbonyl)benzo[f]chromen-3-one?
The IUPAC name of 2-(3,5-dimethylpiperidine-1-carbonyl)benzo[f]chromen-3-one (CID 16645671) is 2-(3,5-dimethylpiperidine-1-carbonyl)benzo[f]chromen-3-one.
What is the SMILES notation for 2-(3,5-dimethylpiperidine-1-carbonyl)benzo[f]chromen-3-one?
The canonical SMILES for 2-(3,5-dimethylpiperidine-1-carbonyl)benzo[f]chromen-3-one is CC1CC(C)CN(C(=O)c2cc3c(ccc4ccccc43)oc2=O)C1.
What is the InChIKey of 2-(3,5-dimethylpiperidine-1-carbonyl)benzo[f]chromen-3-one?
The InChIKey is MTCSBGNEUVIVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-13-9-14(2)12-22(11-13)20(23)18-10-17-16-6-4-3-5-15(16)7-8-19(17)25-21(18)24/h3-8,10,13-14H,9,11-12H2,1-2H3.
What are the key properties of 2-(3,5-dimethylpiperidine-1-carbonyl)benzo[f]chromen-3-one?
2-(3,5-dimethylpiperidine-1-carbonyl)benzo[f]chromen-3-one has a molecular weight of 335.40 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpiperidine-1-carbonyl)benzo[f]chromen-3-one is sourced from PubChem (CID 16645671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).