3-tert-butyl-6-(1,3-dimethylazepan-4-yl)oxychromen-4-one

C21H29NO3 — CID 21287268

IUPAC3-tert-butyl-6-(1,3-dimethylazepan-4-yl)oxychromen-4-one
SMILESCC1CN(C)CCCC1Oc1ccc2occ(C(C)(C)C)c(=O)c2c1
InChIInChI=1S/C21H29NO3/c1-14-12-22(5)10-6-7-18(14)25-15-8-9-19-16(11-15)20(23)17(13-24-19)21(2,3)4/h8-9,11,13-14,18H,6-7,10,12H2,1-5H3
InChIKeyGSMXOFTYTJYXCD-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.20
Rot. Bonds2

About 3-tert-butyl-6-(1,3-dimethylazepan-4-yl)oxychromen-4-one

3-tert-butyl-6-(1,3-dimethylazepan-4-yl)oxychromen-4-one (PubChem CID 21287268) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 3-tert-butyl-6-(1,3-dimethylazepan-4-yl)oxychromen-4-one.

Molecular Properties

Compound Name3-tert-butyl-6-(1,3-dimethylazepan-4-yl)oxychromen-4-one
PubChem CID21287268
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name3-tert-butyl-6-(1,3-dimethylazepan-4-yl)oxychromen-4-one
SMILESCC1CN(C)CCCC1Oc1ccc2occ(C(C)(C)C)c(=O)c2c1
InChIInChI=1S/C21H29NO3/c1-14-12-22(5)10-6-7-18(14)25-15-8-9-19-16(11-15)20(23)17(13-24-19)21(2,3)4/h8-9,11,13-14,18H,6-7,10,12H2,1-5H3
InChIKeyGSMXOFTYTJYXCD-UHFFFAOYSA-N
XLogP4.20
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-tert-butyl-6-(1,3-dimethylazepan-4-yl)oxychromen-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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-(1,3-dimethylazepan-4-yl)oxychromen-4-one?
The IUPAC name of 3-tert-butyl-6-(1,3-dimethylazepan-4-yl)oxychromen-4-one (CID 21287268) is 3-tert-butyl-6-(1,3-dimethylazepan-4-yl)oxychromen-4-one.
What is the SMILES notation for 3-tert-butyl-6-(1,3-dimethylazepan-4-yl)oxychromen-4-one?
The canonical SMILES for 3-tert-butyl-6-(1,3-dimethylazepan-4-yl)oxychromen-4-one is CC1CN(C)CCCC1Oc1ccc2occ(C(C)(C)C)c(=O)c2c1.
What is the InChIKey of 3-tert-butyl-6-(1,3-dimethylazepan-4-yl)oxychromen-4-one?
The InChIKey is GSMXOFTYTJYXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-14-12-22(5)10-6-7-18(14)25-15-8-9-19-16(11-15)20(23)17(13-24-19)21(2,3)4/h8-9,11,13-14,18H,6-7,10,12H2,1-5H3.
What are the key properties of 3-tert-butyl-6-(1,3-dimethylazepan-4-yl)oxychromen-4-one?
3-tert-butyl-6-(1,3-dimethylazepan-4-yl)oxychromen-4-one has a molecular weight of 343.47 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-(1,3-dimethylazepan-4-yl)oxychromen-4-one is sourced from PubChem (CID 21287268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).