8-(azepan-1-ylmethyl)-3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-2-one

C23H23NO5 — CID 6235858

IUPAC8-(azepan-1-ylmethyl)-3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-2-one
SMILESO=c1oc2c(CN3CCCCCC3)c(O)ccc2cc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C23H23NO5/c25-19-7-5-16-11-17(15-6-8-20-21(12-15)28-14-27-20)23(26)29-22(16)18(19)13-24-9-3-1-2-4-10-24/h5-8,11-12,25H,1-4,9-10,13-14H2
InChIKeyJCAITVPNJWKOLR-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.27
Rot. Bonds3

About 8-(azepan-1-ylmethyl)-3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-2-one

8-(azepan-1-ylmethyl)-3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-2-one (PubChem CID 6235858) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is 8-(azepan-1-ylmethyl)-3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-2-one.

Molecular Properties

Compound Name8-(azepan-1-ylmethyl)-3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-2-one
PubChem CID6235858
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name8-(azepan-1-ylmethyl)-3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-2-one
SMILESO=c1oc2c(CN3CCCCCC3)c(O)ccc2cc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C23H23NO5/c25-19-7-5-16-11-17(15-6-8-20-21(12-15)28-14-27-20)23(26)29-22(16)18(19)13-24-9-3-1-2-4-10-24/h5-8,11-12,25H,1-4,9-10,13-14H2
InChIKeyJCAITVPNJWKOLR-UHFFFAOYSA-N
XLogP4.27
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(azepan-1-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
CID 6217143
3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-2-one
CID 6217414
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-2-one
CID 6236023
7-hydroxy-3-methyl-8-(piperidin-1-ylmethyl)chromen-2-one;hydrochloride
CID 21159655
7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one
CID 136752880
7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-phenylchromen-2-one
CID 7205030
3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 6235877
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one
CID 7204977
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 135399387
8-[[butyl(methyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
CID 6221763
3-(1,3-benzodioxol-5-yl)-6-hydroxychromen-2-one
CID 44562448
8-[[bis(2-methoxyethyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
CID 6236047

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-ylmethyl)-3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-2-one?
The IUPAC name of 8-(azepan-1-ylmethyl)-3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-2-one (CID 6235858) is 8-(azepan-1-ylmethyl)-3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-2-one.
What is the SMILES notation for 8-(azepan-1-ylmethyl)-3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-2-one?
The canonical SMILES for 8-(azepan-1-ylmethyl)-3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-2-one is O=c1oc2c(CN3CCCCCC3)c(O)ccc2cc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 8-(azepan-1-ylmethyl)-3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-2-one?
The InChIKey is JCAITVPNJWKOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c25-19-7-5-16-11-17(15-6-8-20-21(12-15)28-14-27-20)23(26)29-22(16)18(19)13-24-9-3-1-2-4-10-24/h5-8,11-12,25H,1-4,9-10,13-14H2.
What are the key properties of 8-(azepan-1-ylmethyl)-3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-2-one?
8-(azepan-1-ylmethyl)-3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-2-one has a molecular weight of 393.44 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-ylmethyl)-3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-2-one is sourced from PubChem (CID 6235858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).