8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one

C22H26N2O3S — CID 3757734

IUPAC8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc(C)cs3)coc2c(CN2CCCCCC2)c1O
InChIInChI=1S/C22H26N2O3S/c1-3-15-10-16-20(26)18(22-23-14(2)13-28-22)12-27-21(16)17(19(15)25)11-24-8-6-4-5-7-9-24/h10,12-13,25H,3-9,11H2,1-2H3
InChIKeyRFDBHVKRBCXXPR-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.87
Rot. Bonds4

About 8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one

8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one (PubChem CID 3757734) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one.

Molecular Properties

Compound Name8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one
PubChem CID3757734
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one
SMILESCCc1cc2c(=O)c(-c3nc(C)cs3)coc2c(CN2CCCCCC2)c1O
InChIInChI=1S/C22H26N2O3S/c1-3-15-10-16-20(26)18(22-23-14(2)13-28-22)12-27-21(16)17(19(15)25)11-24-8-6-4-5-7-9-24/h10,12-13,25H,3-9,11H2,1-2H3
InChIKeyRFDBHVKRBCXXPR-UHFFFAOYSA-N
XLogP4.87
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one?
The IUPAC name of 8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one (CID 3757734) is 8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one.
What is the SMILES notation for 8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one?
The canonical SMILES for 8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one is CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c(CN2CCCCCC2)c1O.
What is the InChIKey of 8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one?
The InChIKey is RFDBHVKRBCXXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-3-15-10-16-20(26)18(22-23-14(2)13-28-22)12-27-21(16)17(19(15)25)11-24-8-6-4-5-7-9-24/h10,12-13,25H,3-9,11H2,1-2H3.
What are the key properties of 8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one?
8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one has a molecular weight of 398.53 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-ylmethyl)-6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one is sourced from PubChem (CID 3757734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).