(4aS,11aR)-8-fluoro-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol

C23H25FN2O2 — CID 67693336

IUPAC(4aS,11aR)-8-fluoro-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESCOc1cccc([C@@]23CCN(C)C[C@@]2(O)Cc2c([nH]c4cc(F)ccc24)C3)c1
InChIInChI=1S/C23H25FN2O2/c1-26-9-8-22(15-4-3-5-17(10-15)28-2)13-21-19(12-23(22,27)14-26)18-7-6-16(24)11-20(18)25-21/h3-7,10-11,25,27H,8-9,12-14H2,1-2H3/t22-,23-/m0/s1
InChIKeySCTILOVPWDYBDZ-GOTSBHOMSA-N
MW380.46 g/mol
LogP3.42
Rot. Bonds2

About (4aS,11aR)-8-fluoro-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol

(4aS,11aR)-8-fluoro-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (PubChem CID 67693336) has the molecular formula C23H25FN2O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is (4aS,11aR)-8-fluoro-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.

Molecular Properties

Compound Name(4aS,11aR)-8-fluoro-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
PubChem CID67693336
Molecular FormulaC23H25FN2O2
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Name(4aS,11aR)-8-fluoro-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESCOc1cccc([C@@]23CCN(C)C[C@@]2(O)Cc2c([nH]c4cc(F)ccc24)C3)c1
InChIInChI=1S/C23H25FN2O2/c1-26-9-8-22(15-4-3-5-17(10-15)28-2)13-21-19(12-23(22,27)14-26)18-7-6-16(24)11-20(18)25-21/h3-7,10-11,25,27H,8-9,12-14H2,1-2H3/t22-,23-/m0/s1
InChIKeySCTILOVPWDYBDZ-GOTSBHOMSA-N
XLogP3.42
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-fluoro-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435156
9-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435695
9-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435451
(4aS,11aR)-8-bromo-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67692968
(4aS,11aR)-8-chloro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67693482
8-fluoro-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435326
(4aS,11aR)-2-benzyl-10-fluoro-4a-(3-methoxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67692438
2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-9-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435582
2-benzyl-7-fluoro-4a-(3-methoxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435341
4a-(3-methoxyphenyl)-9-nitro-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435442
(4aS,11aR)-4a-(3-hydroxyphenyl)-2-methyl-9-nitro-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67693121
(4aS,11aR)-2-benzyl-4a-(3-methoxyphenyl)-10-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67692994

Frequently Asked Questions

What is the IUPAC name of (4aS,11aR)-8-fluoro-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The IUPAC name of (4aS,11aR)-8-fluoro-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (CID 67693336) is (4aS,11aR)-8-fluoro-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.
What is the SMILES notation for (4aS,11aR)-8-fluoro-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The canonical SMILES for (4aS,11aR)-8-fluoro-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is COc1cccc([C@@]23CCN(C)C[C@@]2(O)Cc2c([nH]c4cc(F)ccc24)C3)c1.
What is the InChIKey of (4aS,11aR)-8-fluoro-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The InChIKey is SCTILOVPWDYBDZ-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H25FN2O2/c1-26-9-8-22(15-4-3-5-17(10-15)28-2)13-21-19(12-23(22,27)14-26)18-7-6-16(24)11-20(18)25-21/h3-7,10-11,25,27H,8-9,12-14H2,1-2H3/t22-,23-/m0/s1.
What are the key properties of (4aS,11aR)-8-fluoro-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
(4aS,11aR)-8-fluoro-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol has a molecular weight of 380.46 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,11aR)-8-fluoro-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is sourced from PubChem (CID 67693336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).