ethyl (4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate

C25H30FN3O4S — CID 142455753

About ethyl (4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate

ethyl (4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate (PubChem CID 142455753) has the molecular formula C25H30FN3O4S and a molecular weight of 487.60 g/mol. Its IUPAC name is ethyl (4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate.

Molecular Properties

• Compound Name: ethyl (4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate
• PubChem CID: 142455753
• Molecular Formula: C25H30FN3O4S
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.19
• IUPAC Name: ethyl (4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate
• SMILES: CCOC(=O)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](S(=O)(=O)N1CCCCC1)C2
• InChI: InChI=1S/C25H30FN3O4S/c1-2-33-24(30)25-15-18-17-27-29(21-9-7-20(26)8-10-21)23(18)14-19(25)6-11-22(16-25)34(31,32)28-12-4-3-5-13-28/h7-10,14,17,22H,2-6,11-13,15-16H2,1H3/t22-,25-/m0/s1
• InChIKey: AAMUESQOXOVBJX-DHLKQENFSA-N
• XLogP: 3.87
• TPSA: 81.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate?

The IUPAC name of ethyl (4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate (CID 142455753) is ethyl (4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate.

What is the SMILES notation for ethyl (4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate?

The canonical SMILES for ethyl (4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate is CCOC(=O)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@H](S(=O)(=O)N1CCCCC1)C2.

What is the InChIKey of ethyl (4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate?

The InChIKey is AAMUESQOXOVBJX-DHLKQENFSA-N. The full InChI is InChI=1S/C25H30FN3O4S/c1-2-33-24(30)25-15-18-17-27-29(21-9-7-20(26)8-10-21)23(18)14-19(25)6-11-22(16-25)34(31,32)28-12-4-3-5-13-28/h7-10,14,17,22H,2-6,11-13,15-16H2,1H3/t22-,25-/m0/s1.

What are the key properties of ethyl (4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate?

ethyl (4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate has a molecular weight of 487.60 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4aS,6S)-1-(4-fluorophenyl)-6-piperidin-1-ylsulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carboxylate is sourced from PubChem (CID 142455753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).