2-benzyl-7-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole

C30H31FN2O — CID 19435503

About 2-benzyl-7-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole

2-benzyl-7-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole (PubChem CID 19435503) has the molecular formula C30H31FN2O and a molecular weight of 454.59 g/mol. Its IUPAC name is 2-benzyl-7-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole.

Molecular Properties

• Compound Name: 2-benzyl-7-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole
• PubChem CID: 19435503
• Molecular Formula: C30H31FN2O
• Molecular Weight: 454.59 g/mol
• Exact Mass: 454.24
• IUPAC Name: 2-benzyl-7-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole
• SMILES: COc1cccc(C23CCN(Cc4ccccc4)CC2Cc2c(n(C)c4c(F)cccc24)C3)c1
• InChI: InChI=1S/C30H31FN2O/c1-32-28-18-30(22-10-6-11-24(16-22)34-2)14-15-33(19-21-8-4-3-5-9-21)20-23(30)17-26(28)25-12-7-13-27(31)29(25)32/h3-13,16,23H,14-15,17-20H2,1-2H3
• InChIKey: XELPFTOMECJANO-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 17.40 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.59
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole?

The IUPAC name of 2-benzyl-7-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole (CID 19435503) is 2-benzyl-7-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole.

What is the SMILES notation for 2-benzyl-7-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole?

The canonical SMILES for 2-benzyl-7-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole is COc1cccc(C23CCN(Cc4ccccc4)CC2Cc2c(n(C)c4c(F)cccc24)C3)c1.

What is the InChIKey of 2-benzyl-7-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole?

The InChIKey is XELPFTOMECJANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O/c1-32-28-18-30(22-10-6-11-24(16-22)34-2)14-15-33(19-21-8-4-3-5-9-21)20-23(30)17-26(28)25-12-7-13-27(31)29(25)32/h3-13,16,23H,14-15,17-20H2,1-2H3.

What are the key properties of 2-benzyl-7-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole?

2-benzyl-7-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole has a molecular weight of 454.59 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-7-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole is sourced from PubChem (CID 19435503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).