2-benzyl-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol

C28H27FN2O2 — CID 19435236

IUPAC2-benzyl-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESOc1cccc(C23CCN(Cc4ccccc4)CC2(O)Cc2c([nH]c4ccc(F)cc24)C3)c1
InChIInChI=1S/C28H27FN2O2/c29-21-9-10-25-23(14-21)24-15-28(33)18-31(17-19-5-2-1-3-6-19)12-11-27(28,16-26(24)30-25)20-7-4-8-22(32)13-20/h1-10,13-14,30,32-33H,11-12,15-18H2
InChIKeyDFRHSEDVZJRSDN-UHFFFAOYSA-N
MW442.53 g/mol
LogP4.69
Rot. Bonds3

About 2-benzyl-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol

2-benzyl-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (PubChem CID 19435236) has the molecular formula C28H27FN2O2 and a molecular weight of 442.53 g/mol. Its IUPAC name is 2-benzyl-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.

Molecular Properties

Compound Name2-benzyl-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
PubChem CID19435236
Molecular FormulaC28H27FN2O2
Molecular Weight442.53 g/mol
Exact Mass442.21
IUPAC Name2-benzyl-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESOc1cccc(C23CCN(Cc4ccccc4)CC2(O)Cc2c([nH]c4ccc(F)cc24)C3)c1
InChIInChI=1S/C28H27FN2O2/c29-21-9-10-25-23(14-21)24-15-28(33)18-31(17-19-5-2-1-3-6-19)12-11-27(28,16-26(24)30-25)20-7-4-8-22(32)13-20/h1-10,13-14,30,32-33H,11-12,15-18H2
InChIKeyDFRHSEDVZJRSDN-UHFFFAOYSA-N
XLogP4.69
TPSA59.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 54.69
H-Bond Donors ≤ 53
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 2-benzyl-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The IUPAC name of 2-benzyl-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (CID 19435236) is 2-benzyl-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.
What is the SMILES notation for 2-benzyl-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The canonical SMILES for 2-benzyl-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is Oc1cccc(C23CCN(Cc4ccccc4)CC2(O)Cc2c([nH]c4ccc(F)cc24)C3)c1.
What is the InChIKey of 2-benzyl-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The InChIKey is DFRHSEDVZJRSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O2/c29-21-9-10-25-23(14-21)24-15-28(33)18-31(17-19-5-2-1-3-6-19)12-11-27(28,16-26(24)30-25)20-7-4-8-22(32)13-20/h1-10,13-14,30,32-33H,11-12,15-18H2.
What are the key properties of 2-benzyl-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
2-benzyl-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol has a molecular weight of 442.53 g/mol, XLogP of 4.69, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is sourced from PubChem (CID 19435236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).