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

C29H29FN2O2 — CID 67692438

IUPAC(4aS,11aR)-2-benzyl-10-fluoro-4a-(3-methoxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESCOc1cccc([C@@]23CCN(Cc4ccccc4)C[C@@]2(O)Cc2c([nH]c4cccc(F)c24)C3)c1
InChIInChI=1S/C29H29FN2O2/c1-34-22-10-5-9-21(15-22)28-13-14-32(18-20-7-3-2-4-8-20)19-29(28,33)16-23-26(17-28)31-25-12-6-11-24(30)27(23)25/h2-12,15,31,33H,13-14,16-19H2,1H3/t28-,29-/m0/s1
InChIKeyFSJLQMOGENAOME-VMPREFPWSA-N
MW456.56 g/mol
LogP4.99
Rot. Bonds4

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

(4aS,11aR)-2-benzyl-10-fluoro-4a-(3-methoxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (PubChem CID 67692438) has the molecular formula C29H29FN2O2 and a molecular weight of 456.56 g/mol. Its IUPAC name is (4aS,11aR)-2-benzyl-10-fluoro-4a-(3-methoxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.

Molecular Properties

Compound Name(4aS,11aR)-2-benzyl-10-fluoro-4a-(3-methoxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
PubChem CID67692438
Molecular FormulaC29H29FN2O2
Molecular Weight456.56 g/mol
Exact Mass456.22
IUPAC Name(4aS,11aR)-2-benzyl-10-fluoro-4a-(3-methoxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESCOc1cccc([C@@]23CCN(Cc4ccccc4)C[C@@]2(O)Cc2c([nH]c4cccc(F)c24)C3)c1
InChIInChI=1S/C29H29FN2O2/c1-34-22-10-5-9-21(15-22)28-13-14-32(18-20-7-3-2-4-8-20)19-29(28,33)16-23-26(17-28)31-25-12-6-11-24(30)27(23)25/h2-12,15,31,33H,13-14,16-19H2,1H3/t28-,29-/m0/s1
InChIKeyFSJLQMOGENAOME-VMPREFPWSA-N
XLogP4.99
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4aS,11aR)-2-benzyl-4a-(3-methoxyphenyl)-10-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67692994
2-benzyl-7-fluoro-4a-(3-methoxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435341
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-chloro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67693482
(4aS,11aR)-2-benzyl-10-chloro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67692843
2-benzyl-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435236
9-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435695
(4aR,8aS)-2-benzyl-8a-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,7,8-hexahydroisoquinolin-6-one
CID 67693160
2-benzyl-4a-(3-hydroxyphenyl)-8-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435496
2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-9-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 19435582
(4aS,11aR)-8-fluoro-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
CID 67693336
8a-hydroxy-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-3,4,5,8-tetrahydro-1H-isoquinoline-6,7-dione
CID 19435415

Frequently Asked Questions

What is the IUPAC name of (4aS,11aR)-2-benzyl-10-fluoro-4a-(3-methoxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The IUPAC name of (4aS,11aR)-2-benzyl-10-fluoro-4a-(3-methoxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (CID 67692438) is (4aS,11aR)-2-benzyl-10-fluoro-4a-(3-methoxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.
What is the SMILES notation for (4aS,11aR)-2-benzyl-10-fluoro-4a-(3-methoxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The canonical SMILES for (4aS,11aR)-2-benzyl-10-fluoro-4a-(3-methoxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is COc1cccc([C@@]23CCN(Cc4ccccc4)C[C@@]2(O)Cc2c([nH]c4cccc(F)c24)C3)c1.
What is the InChIKey of (4aS,11aR)-2-benzyl-10-fluoro-4a-(3-methoxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The InChIKey is FSJLQMOGENAOME-VMPREFPWSA-N. The full InChI is InChI=1S/C29H29FN2O2/c1-34-22-10-5-9-21(15-22)28-13-14-32(18-20-7-3-2-4-8-20)19-29(28,33)16-23-26(17-28)31-25-12-6-11-24(30)27(23)25/h2-12,15,31,33H,13-14,16-19H2,1H3/t28-,29-/m0/s1.
What are the key properties of (4aS,11aR)-2-benzyl-10-fluoro-4a-(3-methoxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
(4aS,11aR)-2-benzyl-10-fluoro-4a-(3-methoxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol has a molecular weight of 456.56 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,11aR)-2-benzyl-10-fluoro-4a-(3-methoxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is sourced from PubChem (CID 67692438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).