2-(6,7-dihydro-[1]benzoxepino[4,5-c]quinolin-8-ylsulfanyl)-N,N-dimethylethanamine

C21H22N2OS — CID 10089261

IUPAC2-(6,7-dihydro-[1]benzoxepino[4,5-c]quinolin-8-ylsulfanyl)-N,N-dimethylethanamine
SMILESCN(C)CCSc1nc2ccccc2c2c1CCOc1ccccc1-2
InChIInChI=1S/C21H22N2OS/c1-23(2)12-14-25-21-17-11-13-24-19-10-6-4-8-16(19)20(17)15-7-3-5-9-18(15)22-21/h3-10H,11-14H2,1-2H3
InChIKeyRBSAECWKODMNRM-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.49
Rot. Bonds4

About 2-(6,7-dihydro-[1]benzoxepino[4,5-c]quinolin-8-ylsulfanyl)-N,N-dimethylethanamine

2-(6,7-dihydro-[1]benzoxepino[4,5-c]quinolin-8-ylsulfanyl)-N,N-dimethylethanamine (PubChem CID 10089261) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 2-(6,7-dihydro-[1]benzoxepino[4,5-c]quinolin-8-ylsulfanyl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(6,7-dihydro-[1]benzoxepino[4,5-c]quinolin-8-ylsulfanyl)-N,N-dimethylethanamine
PubChem CID10089261
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name2-(6,7-dihydro-[1]benzoxepino[4,5-c]quinolin-8-ylsulfanyl)-N,N-dimethylethanamine
SMILESCN(C)CCSc1nc2ccccc2c2c1CCOc1ccccc1-2
InChIInChI=1S/C21H22N2OS/c1-23(2)12-14-25-21-17-11-13-24-19-10-6-4-8-16(19)20(17)15-7-3-5-9-18(15)22-21/h3-10H,11-14H2,1-2H3
InChIKeyRBSAECWKODMNRM-UHFFFAOYSA-N
XLogP4.49
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-[1]benzoxepino[4,5-c]quinolin-8-ylsulfanyl)-N,N-dimethylethanamine?
The IUPAC name of 2-(6,7-dihydro-[1]benzoxepino[4,5-c]quinolin-8-ylsulfanyl)-N,N-dimethylethanamine (CID 10089261) is 2-(6,7-dihydro-[1]benzoxepino[4,5-c]quinolin-8-ylsulfanyl)-N,N-dimethylethanamine.
What is the SMILES notation for 2-(6,7-dihydro-[1]benzoxepino[4,5-c]quinolin-8-ylsulfanyl)-N,N-dimethylethanamine?
The canonical SMILES for 2-(6,7-dihydro-[1]benzoxepino[4,5-c]quinolin-8-ylsulfanyl)-N,N-dimethylethanamine is CN(C)CCSc1nc2ccccc2c2c1CCOc1ccccc1-2.
What is the InChIKey of 2-(6,7-dihydro-[1]benzoxepino[4,5-c]quinolin-8-ylsulfanyl)-N,N-dimethylethanamine?
The InChIKey is RBSAECWKODMNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-23(2)12-14-25-21-17-11-13-24-19-10-6-4-8-16(19)20(17)15-7-3-5-9-18(15)22-21/h3-10H,11-14H2,1-2H3.
What are the key properties of 2-(6,7-dihydro-[1]benzoxepino[4,5-c]quinolin-8-ylsulfanyl)-N,N-dimethylethanamine?
2-(6,7-dihydro-[1]benzoxepino[4,5-c]quinolin-8-ylsulfanyl)-N,N-dimethylethanamine has a molecular weight of 350.49 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-[1]benzoxepino[4,5-c]quinolin-8-ylsulfanyl)-N,N-dimethylethanamine is sourced from PubChem (CID 10089261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).