4-(azepan-1-ylmethyl)-5,7-dimethylchromen-2-one

C18H23NO2 — CID 17250960

IUPAC4-(azepan-1-ylmethyl)-5,7-dimethylchromen-2-one
SMILESCc1cc(C)c2c(CN3CCCCCC3)cc(=O)oc2c1
InChIInChI=1S/C18H23NO2/c1-13-9-14(2)18-15(11-17(20)21-16(18)10-13)12-19-7-5-3-4-6-8-19/h9-11H,3-8,12H2,1-2H3
InChIKeyYYMAJFGRBBOZPM-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.79
Rot. Bonds2

About 4-(azepan-1-ylmethyl)-5,7-dimethylchromen-2-one

4-(azepan-1-ylmethyl)-5,7-dimethylchromen-2-one (PubChem CID 17250960) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-5,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-5,7-dimethylchromen-2-one
PubChem CID17250960
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name4-(azepan-1-ylmethyl)-5,7-dimethylchromen-2-one
SMILESCc1cc(C)c2c(CN3CCCCCC3)cc(=O)oc2c1
InChIInChI=1S/C18H23NO2/c1-13-9-14(2)18-15(11-17(20)21-16(18)10-13)12-19-7-5-3-4-6-8-19/h9-11H,3-8,12H2,1-2H3
InChIKeyYYMAJFGRBBOZPM-UHFFFAOYSA-N
XLogP3.79
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-5,7-dimethylchromen-2-one?
The IUPAC name of 4-(azepan-1-ylmethyl)-5,7-dimethylchromen-2-one (CID 17250960) is 4-(azepan-1-ylmethyl)-5,7-dimethylchromen-2-one.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-5,7-dimethylchromen-2-one?
The canonical SMILES for 4-(azepan-1-ylmethyl)-5,7-dimethylchromen-2-one is Cc1cc(C)c2c(CN3CCCCCC3)cc(=O)oc2c1.
What is the InChIKey of 4-(azepan-1-ylmethyl)-5,7-dimethylchromen-2-one?
The InChIKey is YYMAJFGRBBOZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-13-9-14(2)18-15(11-17(20)21-16(18)10-13)12-19-7-5-3-4-6-8-19/h9-11H,3-8,12H2,1-2H3.
What are the key properties of 4-(azepan-1-ylmethyl)-5,7-dimethylchromen-2-one?
4-(azepan-1-ylmethyl)-5,7-dimethylchromen-2-one has a molecular weight of 285.39 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-5,7-dimethylchromen-2-one is sourced from PubChem (CID 17250960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).