6-[3-(azepan-1-yl)propoxy]chromen-4-one

C18H23NO3 — CID 162654336

IUPAC6-[3-(azepan-1-yl)propoxy]chromen-4-one
SMILESO=c1ccoc2ccc(OCCCN3CCCCCC3)cc12
InChIInChI=1S/C18H23NO3/c20-17-8-13-22-18-7-6-15(14-16(17)18)21-12-5-11-19-9-3-1-2-4-10-19/h6-8,13-14H,1-5,9-12H2
InChIKeyOSWCICCXKIXGDJ-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.44
Rot. Bonds5

About 6-[3-(azepan-1-yl)propoxy]chromen-4-one

6-[3-(azepan-1-yl)propoxy]chromen-4-one (PubChem CID 162654336) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 6-[3-(azepan-1-yl)propoxy]chromen-4-one.

Molecular Properties

Compound Name6-[3-(azepan-1-yl)propoxy]chromen-4-one
PubChem CID162654336
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name6-[3-(azepan-1-yl)propoxy]chromen-4-one
SMILESO=c1ccoc2ccc(OCCCN3CCCCCC3)cc12
InChIInChI=1S/C18H23NO3/c20-17-8-13-22-18-7-6-15(14-16(17)18)21-12-5-11-19-9-3-1-2-4-10-19/h6-8,13-14H,1-5,9-12H2
InChIKeyOSWCICCXKIXGDJ-UHFFFAOYSA-N
XLogP3.44
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methylspiro[2H-1-benzopyran-2,4'-piperidine]4(3H)-one
CID 1233903
Sigma-LIGAND-1
CID 9890959
6-(Benzyloxy)-4H-chromen-4-one
CID 10586897
6-(2-Dimethylamino-ethoxy)-2-phenyl-chromen-4-one
CID 14982949
6-(4-Dimethylamino-butoxy)-2-phenyl-chromen-4-one
CID 14982951
6-(5-Dimethylamino-pentyloxy)-2-phenyl-chromen-4-one
CID 14982952
6-(6-Dimethylamino-hexyloxy)-2-phenyl-chromen-4-one
CID 14982953
6-(7-Dimethylamino-heptyloxy)-2-phenyl-chromen-4-one
CID 14982954
6-(8-Dimethylamino-octyloxy)-2-phenyl-chromen-4-one
CID 14982955
6-(9-Dimethylamino-nonyloxy)-2-phenyl-chromen-4-one
CID 14982956
6-(10-Dimethylamino-decyloxy)-2-phenyl-chromen-4-one
CID 14982957
6-[6-(3-Hydroxy-piperidin-1-yl)-hexyloxy]-2-phenyl-chromen-4-one
CID 14982961

Frequently Asked Questions

What is the IUPAC name of 6-[3-(azepan-1-yl)propoxy]chromen-4-one?
The IUPAC name of 6-[3-(azepan-1-yl)propoxy]chromen-4-one (CID 162654336) is 6-[3-(azepan-1-yl)propoxy]chromen-4-one.
What is the SMILES notation for 6-[3-(azepan-1-yl)propoxy]chromen-4-one?
The canonical SMILES for 6-[3-(azepan-1-yl)propoxy]chromen-4-one is O=c1ccoc2ccc(OCCCN3CCCCCC3)cc12.
What is the InChIKey of 6-[3-(azepan-1-yl)propoxy]chromen-4-one?
The InChIKey is OSWCICCXKIXGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c20-17-8-13-22-18-7-6-15(14-16(17)18)21-12-5-11-19-9-3-1-2-4-10-19/h6-8,13-14H,1-5,9-12H2.
What are the key properties of 6-[3-(azepan-1-yl)propoxy]chromen-4-one?
6-[3-(azepan-1-yl)propoxy]chromen-4-one has a molecular weight of 301.39 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(azepan-1-yl)propoxy]chromen-4-one is sourced from PubChem (CID 162654336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).