3-(9-fluoro-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol

C23H25FN2O — CID 19435743

IUPAC3-(9-fluoro-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol
SMILESCN1CCC2(c3cccc(O)c3)Cc3c(c4cc(F)ccc4n3C)CC2C1
InChIInChI=1S/C23H25FN2O/c1-25-9-8-23(15-4-3-5-18(27)10-15)13-22-19(11-16(23)14-25)20-12-17(24)6-7-21(20)26(22)2/h3-7,10,12,16,27H,8-9,11,13-14H2,1-2H3
InChIKeyNAENZNRVEBYKRG-UHFFFAOYSA-N
MW364.46 g/mol
LogP4.01
Rot. Bonds1

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

3-(9-fluoro-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol (PubChem CID 19435743) has the molecular formula C23H25FN2O and a molecular weight of 364.46 g/mol. Its IUPAC name is 3-(9-fluoro-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol.

Molecular Properties

Compound Name3-(9-fluoro-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol
PubChem CID19435743
Molecular FormulaC23H25FN2O
Molecular Weight364.46 g/mol
Exact Mass364.20
IUPAC Name3-(9-fluoro-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol
SMILESCN1CCC2(c3cccc(O)c3)Cc3c(c4cc(F)ccc4n3C)CC2C1
InChIInChI=1S/C23H25FN2O/c1-25-9-8-23(15-4-3-5-18(27)10-15)13-22-19(11-16(23)14-25)20-12-17(24)6-7-21(20)26(22)2/h3-7,10,12,16,27H,8-9,11,13-14H2,1-2H3
InChIKeyNAENZNRVEBYKRG-UHFFFAOYSA-N
XLogP4.01
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
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 3-(9-fluoro-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol?
The IUPAC name of 3-(9-fluoro-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol (CID 19435743) is 3-(9-fluoro-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol.
What is the SMILES notation for 3-(9-fluoro-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol?
The canonical SMILES for 3-(9-fluoro-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol is CN1CCC2(c3cccc(O)c3)Cc3c(c4cc(F)ccc4n3C)CC2C1.
What is the InChIKey of 3-(9-fluoro-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol?
The InChIKey is NAENZNRVEBYKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O/c1-25-9-8-23(15-4-3-5-18(27)10-15)13-22-19(11-16(23)14-25)20-12-17(24)6-7-21(20)26(22)2/h3-7,10,12,16,27H,8-9,11,13-14H2,1-2H3.
What are the key properties of 3-(9-fluoro-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol?
3-(9-fluoro-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol has a molecular weight of 364.46 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-fluoro-2,6-dimethyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol is sourced from PubChem (CID 19435743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).