(4aR)-2-benzyl-9-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole

C29H29FN2O — CID 22846999

About (4aR)-2-benzyl-9-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole

(4aR)-2-benzyl-9-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole (PubChem CID 22846999) has the molecular formula C29H29FN2O and a molecular weight of 440.56 g/mol. Its IUPAC name is (4aR)-2-benzyl-9-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole.

Molecular Properties

• Compound Name: (4aR)-2-benzyl-9-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
• PubChem CID: 22846999
• Molecular Formula: C29H29FN2O
• Molecular Weight: 440.56 g/mol
• Exact Mass: 440.23
• IUPAC Name: (4aR)-2-benzyl-9-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
• SMILES: COc1cccc([C@@]23CCN(Cc4ccccc4)CC2Cc2c([nH]c4ccc(F)cc24)C3)c1
• InChI: InChI=1S/C29H29FN2O/c1-33-24-9-5-8-21(14-24)29-12-13-32(18-20-6-3-2-4-7-20)19-22(29)15-25-26-16-23(30)10-11-27(26)31-28(25)17-29/h2-11,14,16,22,31H,12-13,15,17-19H2,1H3/t22?,29-/m0/s1
• InChIKey: BZEDNBWODIRUMT-JKDDQTOVSA-N
• XLogP: 5.87
• TPSA: 28.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.56
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR)-2-benzyl-9-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole?

The IUPAC name of (4aR)-2-benzyl-9-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole (CID 22846999) is (4aR)-2-benzyl-9-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole.

What is the SMILES notation for (4aR)-2-benzyl-9-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole?

The canonical SMILES for (4aR)-2-benzyl-9-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole is COc1cccc([C@@]23CCN(Cc4ccccc4)CC2Cc2c([nH]c4ccc(F)cc24)C3)c1.

What is the InChIKey of (4aR)-2-benzyl-9-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole?

The InChIKey is BZEDNBWODIRUMT-JKDDQTOVSA-N. The full InChI is InChI=1S/C29H29FN2O/c1-33-24-9-5-8-21(14-24)29-12-13-32(18-20-6-3-2-4-7-20)19-22(29)15-25-26-16-23(30)10-11-27(26)31-28(25)17-29/h2-11,14,16,22,31H,12-13,15,17-19H2,1H3/t22?,29-/m0/s1.

What are the key properties of (4aR)-2-benzyl-9-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole?

(4aR)-2-benzyl-9-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole has a molecular weight of 440.56 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR)-2-benzyl-9-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole is sourced from PubChem (CID 22846999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).