3-(8-fluoro-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol

C22H23FN2O — CID 19435259

IUPAC3-(8-fluoro-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol
SMILESCN1CCC2(c3cccc(O)c3)Cc3[nH]c4cc(F)ccc4c3CC2C1
InChIInChI=1S/C22H23FN2O/c1-25-8-7-22(14-3-2-4-17(26)9-14)12-21-19(10-15(22)13-25)18-6-5-16(23)11-20(18)24-21/h2-6,9,11,15,24,26H,7-8,10,12-13H2,1H3
InChIKeyHVHPDGXXNKDUMW-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.00
Rot. Bonds1

About 3-(8-fluoro-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol

3-(8-fluoro-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol (PubChem CID 19435259) has the molecular formula C22H23FN2O and a molecular weight of 350.44 g/mol. Its IUPAC name is 3-(8-fluoro-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol.

Molecular Properties

Compound Name3-(8-fluoro-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol
PubChem CID19435259
Molecular FormulaC22H23FN2O
Molecular Weight350.44 g/mol
Exact Mass350.18
IUPAC Name3-(8-fluoro-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol
SMILESCN1CCC2(c3cccc(O)c3)Cc3[nH]c4cc(F)ccc4c3CC2C1
InChIInChI=1S/C22H23FN2O/c1-25-8-7-22(14-3-2-4-17(26)9-14)12-21-19(10-15(22)13-25)18-6-5-16(23)11-20(18)24-21/h2-6,9,11,15,24,26H,7-8,10,12-13H2,1H3
InChIKeyHVHPDGXXNKDUMW-UHFFFAOYSA-N
XLogP4.00
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-(8-fluoro-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol?
The IUPAC name of 3-(8-fluoro-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol (CID 19435259) is 3-(8-fluoro-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol.
What is the SMILES notation for 3-(8-fluoro-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol?
The canonical SMILES for 3-(8-fluoro-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol is CN1CCC2(c3cccc(O)c3)Cc3[nH]c4cc(F)ccc4c3CC2C1.
What is the InChIKey of 3-(8-fluoro-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol?
The InChIKey is HVHPDGXXNKDUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O/c1-25-8-7-22(14-3-2-4-17(26)9-14)12-21-19(10-15(22)13-25)18-6-5-16(23)11-20(18)24-21/h2-6,9,11,15,24,26H,7-8,10,12-13H2,1H3.
What are the key properties of 3-(8-fluoro-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol?
3-(8-fluoro-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol has a molecular weight of 350.44 g/mol, XLogP of 4.00, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-fluoro-2-methyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol is sourced from PubChem (CID 19435259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).