8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate

C23H24NO5- — CID 1383524

IUPAC8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate
SMILESCOc1ccc(Oc2coc3c(CN4CCCCCC4)c([O-])ccc3c2=O)cc1
InChIInChI=1S/C23H25NO5/c1-27-16-6-8-17(9-7-16)29-21-15-28-23-18(22(21)26)10-11-20(25)19(23)14-24-12-4-2-3-5-13-24/h6-11,15,25H,2-5,12-14H2,1H3/p-1
InChIKeyRDGFNMUELKUYHF-UHFFFAOYSA-M
MW394.45 g/mol
LogP4.04
Rot. Bonds5

About 8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate

8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate (PubChem CID 1383524) has the molecular formula C23H24NO5- and a molecular weight of 394.45 g/mol. Its IUPAC name is 8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate.

Molecular Properties

Compound Name8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate
PubChem CID1383524
Molecular FormulaC23H24NO5-
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate
SMILESCOc1ccc(Oc2coc3c(CN4CCCCCC4)c([O-])ccc3c2=O)cc1
InChIInChI=1S/C23H25NO5/c1-27-16-6-8-17(9-7-16)29-21-15-28-23-18(22(21)26)10-11-20(25)19(23)14-24-12-4-2-3-5-13-24/h6-11,15,25H,2-5,12-14H2,1H3/p-1
InChIKeyRDGFNMUELKUYHF-UHFFFAOYSA-M
XLogP4.04
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate 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

azepan-1-ium;8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate
CID 2787711
7-hydroxy-3-(4-methoxyphenoxy)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 7542252
8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one
CID 5322342
7-hydroxy-3-(4-methoxyphenyl)-8-(piperidin-1-ylmethyl)chromen-4-one
CID 6052176
methyl 4-[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxochromen-3-yl]oxybenzoate
CID 6067645
propyl 4-[7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate
CID 95399494
7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-8-(piperidin-1-ylmethyl)chromen-4-one
CID 134691567
3-(2-bromophenoxy)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-4-one
CID 95399499
3-(4-methoxyphenyl)-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate
CID 44666199
7-ethoxy-3-(4-methoxyphenoxy)chromen-4-one
CID 719937
8-(azepan-1-ium-1-ylmethyl)-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-olate
CID 1399766
7-hydroxy-3-(4-methoxyphenyl)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 6346016

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate?
The IUPAC name of 8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate (CID 1383524) is 8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate.
What is the SMILES notation for 8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate?
The canonical SMILES for 8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate is COc1ccc(Oc2coc3c(CN4CCCCCC4)c([O-])ccc3c2=O)cc1.
What is the InChIKey of 8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate?
The InChIKey is RDGFNMUELKUYHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25NO5/c1-27-16-6-8-17(9-7-16)29-21-15-28-23-18(22(21)26)10-11-20(25)19(23)14-24-12-4-2-3-5-13-24/h6-11,15,25H,2-5,12-14H2,1H3/p-1.
What are the key properties of 8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate?
8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate has a molecular weight of 394.45 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate is sourced from PubChem (CID 1383524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).