10-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol

C30H31FN2O2 — CID 19435165

IUPAC10-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESCOc1cccc(C23CCN(CCc4ccccc4)CC2(O)Cc2c([nH]c4cccc(F)c24)C3)c1
InChIInChI=1S/C30H31FN2O2/c1-35-23-10-5-9-22(17-23)29-14-16-33(15-13-21-7-3-2-4-8-21)20-30(29,34)18-24-27(19-29)32-26-12-6-11-25(31)28(24)26/h2-12,17,32,34H,13-16,18-20H2,1H3
InChIKeyKTUQREYKNAWAIO-UHFFFAOYSA-N
MW470.59 g/mol
LogP5.03
Rot. Bonds5

About 10-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol

10-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (PubChem CID 19435165) has the molecular formula C30H31FN2O2 and a molecular weight of 470.59 g/mol. Its IUPAC name is 10-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.

Molecular Properties

Compound Name10-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
PubChem CID19435165
Molecular FormulaC30H31FN2O2
Molecular Weight470.59 g/mol
Exact Mass470.24
IUPAC Name10-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESCOc1cccc(C23CCN(CCc4ccccc4)CC2(O)Cc2c([nH]c4cccc(F)c24)C3)c1
InChIInChI=1S/C30H31FN2O2/c1-35-23-10-5-9-22(17-23)29-14-16-33(15-13-21-7-3-2-4-8-21)20-30(29,34)18-24-27(19-29)32-26-12-6-11-25(31)28(24)26/h2-12,17,32,34H,13-16,18-20H2,1H3
InChIKeyKTUQREYKNAWAIO-UHFFFAOYSA-N
XLogP5.03
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The IUPAC name of 10-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (CID 19435165) is 10-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.
What is the SMILES notation for 10-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The canonical SMILES for 10-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is COc1cccc(C23CCN(CCc4ccccc4)CC2(O)Cc2c([nH]c4cccc(F)c24)C3)c1.
What is the InChIKey of 10-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The InChIKey is KTUQREYKNAWAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O2/c1-35-23-10-5-9-22(17-23)29-14-16-33(15-13-21-7-3-2-4-8-21)20-30(29,34)18-24-27(19-29)32-26-12-6-11-25(31)28(24)26/h2-12,17,32,34H,13-16,18-20H2,1H3.
What are the key properties of 10-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
10-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol has a molecular weight of 470.59 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is sourced from PubChem (CID 19435165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).