4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one

C18H23NO3 — CID 6215531

IUPAC4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one
SMILESCCc1cc2c(CN3CCCCCC3)cc(=O)oc2cc1O
InChIInChI=1S/C18H23NO3/c1-2-13-9-15-14(12-19-7-5-3-4-6-8-19)10-18(21)22-17(15)11-16(13)20/h9-11,20H,2-8,12H2,1H3
InChIKeyBGJHHAKNCMVAMY-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.44
Rot. Bonds3

About 4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one

4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one (PubChem CID 6215531) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one
PubChem CID6215531
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one
SMILESCCc1cc2c(CN3CCCCCC3)cc(=O)oc2cc1O
InChIInChI=1S/C18H23NO3/c1-2-13-9-15-14(12-19-7-5-3-4-6-8-19)10-18(21)22-17(15)11-16(13)20/h9-11,20H,2-8,12H2,1H3
InChIKeyBGJHHAKNCMVAMY-UHFFFAOYSA-N
XLogP3.44
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-7-hydroxy-4-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one
CID 86977980
4-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-6-ethyl-7-hydroxychromen-2-one
CID 99774676
6-ethyl-7-hydroxy-4-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]chromen-2-one
CID 55520069
4-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methyl]-6-ethyl-7-hydroxychromen-2-one
CID 47810477
4-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 5417092
6-ethyl-7-hydroxy-4-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]chromen-2-one
CID 9446259
6-ethyl-7-hydroxy-4-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]chromen-2-one
CID 9446257
6-ethyl-7-hydroxy-4-[[[(2R)-3-methylbutan-2-yl]amino]methyl]chromen-2-one
CID 8744144
6-ethyl-7-hydroxy-4-[[[(1S,2R)-2-methylcyclohexyl]amino]methyl]chromen-2-one
CID 9256632
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]azanium
CID 9264316
7-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
CID 174862975
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-(4-hydroxycyclohexyl)azanium
CID 9265667

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one?
The IUPAC name of 4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one (CID 6215531) is 4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one?
The canonical SMILES for 4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one is CCc1cc2c(CN3CCCCCC3)cc(=O)oc2cc1O.
What is the InChIKey of 4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one?
The InChIKey is BGJHHAKNCMVAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-2-13-9-15-14(12-19-7-5-3-4-6-8-19)10-18(21)22-17(15)11-16(13)20/h9-11,20H,2-8,12H2,1H3.
What are the key properties of 4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one?
4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one has a molecular weight of 301.39 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one is sourced from PubChem (CID 6215531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).