9-fluoro-4a-(3-methoxyphenyl)-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole

C24H27FN2O — CID 19435163

IUPAC9-fluoro-4a-(3-methoxyphenyl)-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole
SMILESCOc1cccc(C23CCN(C)CC2Cc2c(n(C)c4ccc(F)cc24)C3)c1
InChIInChI=1S/C24H27FN2O/c1-26-10-9-24(16-5-4-6-19(11-16)28-3)14-23-20(12-17(24)15-26)21-13-18(25)7-8-22(21)27(23)2/h4-8,11,13,17H,9-10,12,14-15H2,1-3H3
InChIKeySEAWWHKCOUOSHP-UHFFFAOYSA-N
MW378.49 g/mol
LogP4.31
Rot. Bonds2

About 9-fluoro-4a-(3-methoxyphenyl)-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole

9-fluoro-4a-(3-methoxyphenyl)-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole (PubChem CID 19435163) has the molecular formula C24H27FN2O and a molecular weight of 378.49 g/mol. Its IUPAC name is 9-fluoro-4a-(3-methoxyphenyl)-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole.

Molecular Properties

Compound Name9-fluoro-4a-(3-methoxyphenyl)-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole
PubChem CID19435163
Molecular FormulaC24H27FN2O
Molecular Weight378.49 g/mol
Exact Mass378.21
IUPAC Name9-fluoro-4a-(3-methoxyphenyl)-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole
SMILESCOc1cccc(C23CCN(C)CC2Cc2c(n(C)c4ccc(F)cc24)C3)c1
InChIInChI=1S/C24H27FN2O/c1-26-10-9-24(16-5-4-6-19(11-16)28-3)14-23-20(12-17(24)15-26)21-13-18(25)7-8-22(21)27(23)2/h4-8,11,13,17H,9-10,12,14-15H2,1-3H3
InChIKeySEAWWHKCOUOSHP-UHFFFAOYSA-N
XLogP4.31
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-4a-(3-methoxyphenyl)-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole?
The IUPAC name of 9-fluoro-4a-(3-methoxyphenyl)-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole (CID 19435163) is 9-fluoro-4a-(3-methoxyphenyl)-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole.
What is the SMILES notation for 9-fluoro-4a-(3-methoxyphenyl)-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole?
The canonical SMILES for 9-fluoro-4a-(3-methoxyphenyl)-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole is COc1cccc(C23CCN(C)CC2Cc2c(n(C)c4ccc(F)cc24)C3)c1.
What is the InChIKey of 9-fluoro-4a-(3-methoxyphenyl)-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole?
The InChIKey is SEAWWHKCOUOSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O/c1-26-10-9-24(16-5-4-6-19(11-16)28-3)14-23-20(12-17(24)15-26)21-13-18(25)7-8-22(21)27(23)2/h4-8,11,13,17H,9-10,12,14-15H2,1-3H3.
What are the key properties of 9-fluoro-4a-(3-methoxyphenyl)-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole?
9-fluoro-4a-(3-methoxyphenyl)-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole has a molecular weight of 378.49 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-4a-(3-methoxyphenyl)-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole is sourced from PubChem (CID 19435163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).