8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one

C32H38F2N4O — CID 167193458

About 8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one

8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one (PubChem CID 167193458) has the molecular formula C32H38F2N4O and a molecular weight of 532.68 g/mol. Its IUPAC name is 8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one.

Molecular Properties

• Compound Name: 8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one
• PubChem CID: 167193458
• Molecular Formula: C32H38F2N4O
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.30
• IUPAC Name: 8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one
• SMILES: CCc1cc2c(cc1N1CCC(N3CCC(F)(F)CC3)CC1)C(C)(C)c1[nH]c3cc(/C=N/C)ccc3c1C2=O
• InChI: InChI=1S/C32H38F2N4O/c1-5-21-17-24-25(18-27(21)38-12-8-22(9-13-38)37-14-10-32(33,34)11-15-37)31(2,3)30-28(29(24)39)23-7-6-20(19-35-4)16-26(23)36-30/h6-7,16-19,22,36H,5,8-15H2,1-4H3/b35-19+
• InChIKey: KWTNSTUUIYUURP-XZYGTATASA-N
• XLogP: 6.35
• TPSA: 51.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one?

The IUPAC name of 8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one (CID 167193458) is 8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one.

What is the SMILES notation for 8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one?

The canonical SMILES for 8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one is CCc1cc2c(cc1N1CCC(N3CCC(F)(F)CC3)CC1)C(C)(C)c1[nH]c3cc(/C=N/C)ccc3c1C2=O.

What is the InChIKey of 8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one?

The InChIKey is KWTNSTUUIYUURP-XZYGTATASA-N. The full InChI is InChI=1S/C32H38F2N4O/c1-5-21-17-24-25(18-27(21)38-12-8-22(9-13-38)37-14-10-32(33,34)11-15-37)31(2,3)30-28(29(24)39)23-7-6-20(19-35-4)16-26(23)36-30/h6-7,16-19,22,36H,5,8-15H2,1-4H3/b35-19+.

What are the key properties of 8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one?

8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one has a molecular weight of 532.68 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-9-ethyl-6,6-dimethyl-3-(methyliminomethyl)-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 167193458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).