4-[[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl]-1,4-oxazepane

C24H28N2O3 — CID 70769094

IUPAC4-[[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl]-1,4-oxazepane
SMILESCOc1ccc(-c2nc3c(C)cccc3cc2CN2CCCOCC2)cc1OC
InChIInChI=1S/C24H28N2O3/c1-17-6-4-7-18-14-20(16-26-10-5-12-29-13-11-26)24(25-23(17)18)19-8-9-21(27-2)22(15-19)28-3/h4,6-9,14-15H,5,10-13,16H2,1-3H3
InChIKeyGGNVOLNMBOORRL-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.45
Rot. Bonds5

About 4-[[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl]-1,4-oxazepane

4-[[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl]-1,4-oxazepane (PubChem CID 70769094) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-[[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl]-1,4-oxazepane
PubChem CID70769094
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name4-[[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl]-1,4-oxazepane
SMILESCOc1ccc(-c2nc3c(C)cccc3cc2CN2CCCOCC2)cc1OC
InChIInChI=1S/C24H28N2O3/c1-17-6-4-7-18-14-20(16-26-10-5-12-29-13-11-26)24(25-23(17)18)19-8-9-21(27-2)22(15-19)28-3/h4,6-9,14-15H,5,10-13,16H2,1-3H3
InChIKeyGGNVOLNMBOORRL-UHFFFAOYSA-N
XLogP4.45
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl]-1,4-oxazepane?
The IUPAC name of 4-[[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl]-1,4-oxazepane (CID 70769094) is 4-[[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl]-1,4-oxazepane.
What is the SMILES notation for 4-[[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl]-1,4-oxazepane?
The canonical SMILES for 4-[[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl]-1,4-oxazepane is COc1ccc(-c2nc3c(C)cccc3cc2CN2CCCOCC2)cc1OC.
What is the InChIKey of 4-[[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl]-1,4-oxazepane?
The InChIKey is GGNVOLNMBOORRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-17-6-4-7-18-14-20(16-26-10-5-12-29-13-11-26)24(25-23(17)18)19-8-9-21(27-2)22(15-19)28-3/h4,6-9,14-15H,5,10-13,16H2,1-3H3.
What are the key properties of 4-[[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl]-1,4-oxazepane?
4-[[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl]-1,4-oxazepane has a molecular weight of 392.50 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl]-1,4-oxazepane is sourced from PubChem (CID 70769094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).