4-[(E)-2-(8-chloro-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-N,N-dimethylaniline

C23H27ClN2O — CID 89211075

IUPAC4-[(E)-2-(8-chloro-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/C23OCCCN2c2ccc(Cl)cc2C3(C)C)cc1
InChIInChI=1S/C23H27ClN2O/c1-22(2)20-16-18(24)8-11-21(20)26-14-5-15-27-23(22,26)13-12-17-6-9-19(10-7-17)25(3)4/h6-13,16H,5,14-15H2,1-4H3/b13-12+
InChIKeyXHACNATZYJHBGN-OUKQBFOZSA-N
MW382.94 g/mol
LogP5.33
Rot. Bonds3

About 4-[(E)-2-(8-chloro-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-N,N-dimethylaniline

4-[(E)-2-(8-chloro-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-N,N-dimethylaniline (PubChem CID 89211075) has the molecular formula C23H27ClN2O and a molecular weight of 382.94 g/mol. Its IUPAC name is 4-[(E)-2-(8-chloro-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-(8-chloro-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-N,N-dimethylaniline
PubChem CID89211075
Molecular FormulaC23H27ClN2O
Molecular Weight382.94 g/mol
Exact Mass382.18
IUPAC Name4-[(E)-2-(8-chloro-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/C23OCCCN2c2ccc(Cl)cc2C3(C)C)cc1
InChIInChI=1S/C23H27ClN2O/c1-22(2)20-16-18(24)8-11-21(20)26-14-5-15-27-23(22,26)13-12-17-6-9-19(10-7-17)25(3)4/h6-13,16H,5,14-15H2,1-4H3/b13-12+
InChIKeyXHACNATZYJHBGN-OUKQBFOZSA-N
XLogP5.33
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.94
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(8-chloro-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-(8-chloro-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-N,N-dimethylaniline (CID 89211075) is 4-[(E)-2-(8-chloro-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-(8-chloro-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-(8-chloro-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/C23OCCCN2c2ccc(Cl)cc2C3(C)C)cc1.
What is the InChIKey of 4-[(E)-2-(8-chloro-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-N,N-dimethylaniline?
The InChIKey is XHACNATZYJHBGN-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H27ClN2O/c1-22(2)20-16-18(24)8-11-21(20)26-14-5-15-27-23(22,26)13-12-17-6-9-19(10-7-17)25(3)4/h6-13,16H,5,14-15H2,1-4H3/b13-12+.
What are the key properties of 4-[(E)-2-(8-chloro-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-N,N-dimethylaniline?
4-[(E)-2-(8-chloro-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-N,N-dimethylaniline has a molecular weight of 382.94 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(8-chloro-10,10-dimethyl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indol-10a-yl)ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 89211075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).