[7-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone

C29H27FN2O2 — CID 19435607

About [7-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone

[7-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone (PubChem CID 19435607) has the molecular formula C29H27FN2O2 and a molecular weight of 454.55 g/mol. Its IUPAC name is [7-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [7-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
• PubChem CID: 19435607
• Molecular Formula: C29H27FN2O2
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.21
• IUPAC Name: [7-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone
• SMILES: COc1cccc(C23CCN(C(=O)c4ccccc4)CC2Cc2c([nH]c4c(F)cccc24)C3)c1
• InChI: InChI=1S/C29H27FN2O2/c1-34-22-10-5-9-20(15-22)29-13-14-32(28(33)19-7-3-2-4-8-19)18-21(29)16-24-23-11-6-12-25(30)27(23)31-26(24)17-29/h2-12,15,21,31H,13-14,16-18H2,1H3
• InChIKey: QHPGLUZPAMVZEE-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	5.51
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 [7-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone?

The IUPAC name of [7-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone (CID 19435607) is [7-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone.

What is the SMILES notation for [7-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone?

The canonical SMILES for [7-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone is COc1cccc(C23CCN(C(=O)c4ccccc4)CC2Cc2c([nH]c4c(F)cccc24)C3)c1.

What is the InChIKey of [7-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone?

The InChIKey is QHPGLUZPAMVZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O2/c1-34-22-10-5-9-20(15-22)29-13-14-32(28(33)19-7-3-2-4-8-19)18-21(29)16-24-23-11-6-12-25(30)27(23)31-26(24)17-29/h2-12,15,21,31H,13-14,16-18H2,1H3.

What are the key properties of [7-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone?

[7-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone has a molecular weight of 454.55 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [7-fluoro-4a-(3-methoxyphenyl)-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-2-yl]-phenylmethanone is sourced from PubChem (CID 19435607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).