8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one

C24H27NO4 — CID 5322342

IUPAC8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one
SMILESCc1cc(C)cc(Oc2coc3c(CN4CCCCCC4)c(O)ccc3c2=O)c1
InChIInChI=1S/C24H27NO4/c1-16-11-17(2)13-18(12-16)29-22-15-28-24-19(23(22)27)7-8-21(26)20(24)14-25-9-5-3-4-6-10-25/h7-8,11-13,15,26H,3-6,9-10,14H2,1-2H3
InChIKeyFTHHQKPPLNRMJA-UHFFFAOYSA-N
MW393.48 g/mol
LogP5.28
Rot. Bonds4

About 8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one

8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one (PubChem CID 5322342) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one.

Molecular Properties

Compound Name8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one
PubChem CID5322342
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one
SMILESCc1cc(C)cc(Oc2coc3c(CN4CCCCCC4)c(O)ccc3c2=O)c1
InChIInChI=1S/C24H27NO4/c1-16-11-17(2)13-18(12-16)29-22-15-28-24-19(23(22)27)7-8-21(26)20(24)14-25-9-5-3-4-6-10-25/h7-8,11-13,15,26H,3-6,9-10,14H2,1-2H3
InChIKeyFTHHQKPPLNRMJA-UHFFFAOYSA-N
XLogP5.28
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one
CID 6277023
3-(3,5-dimethylphenoxy)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one
CID 6242785
7-hydroxy-3-(4-methoxyphenoxy)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 7542252
methyl 4-[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxochromen-3-yl]oxybenzoate
CID 6067645
7-hydroxy-3-(4-methoxyphenyl)-8-(piperidin-1-ylmethyl)chromen-4-one
CID 6052176
8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate
CID 1383524
ethyl 1-[[7-hydroxy-3-(4-methoxycarbonylphenoxy)-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275951
3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one
CID 4102579
3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one;hydrochloride
CID 18590703
azepan-1-ium;8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate
CID 2787711
3-(3,5-dimethylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322340
3-(4-chlorophenyl)-7-hydroxy-8-(pyrrolidin-1-ylmethyl)chromen-4-one
CID 6043793

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one?
The IUPAC name of 8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one (CID 5322342) is 8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one.
What is the SMILES notation for 8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one?
The canonical SMILES for 8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one is Cc1cc(C)cc(Oc2coc3c(CN4CCCCCC4)c(O)ccc3c2=O)c1.
What is the InChIKey of 8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one?
The InChIKey is FTHHQKPPLNRMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-16-11-17(2)13-18(12-16)29-22-15-28-24-19(23(22)27)7-8-21(26)20(24)14-25-9-5-3-4-6-10-25/h7-8,11-13,15,26H,3-6,9-10,14H2,1-2H3.
What are the key properties of 8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one?
8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one has a molecular weight of 393.48 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one is sourced from PubChem (CID 5322342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).