ethyl 1-[4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoyl]piperidine-4-carboxylate

C30H33FN2O3 — CID 46377309

About ethyl 1-[4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoyl]piperidine-4-carboxylate

ethyl 1-[4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoyl]piperidine-4-carboxylate (PubChem CID 46377309) has the molecular formula C30H33FN2O3 and a molecular weight of 488.60 g/mol. Its IUPAC name is ethyl 1-[4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoyl]piperidine-4-carboxylate
• PubChem CID: 46377309
• Molecular Formula: C30H33FN2O3
• Molecular Weight: 488.60 g/mol
• Exact Mass: 488.25
• IUPAC Name: ethyl 1-[4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)c2ccc(-n3c(-c4ccc(F)cc4)cc4c3CCCCC4)cc2)CC1
• InChI: InChI=1S/C30H33FN2O3/c1-2-36-30(35)23-16-18-32(19-17-23)29(34)22-10-14-26(15-11-22)33-27-7-5-3-4-6-24(27)20-28(33)21-8-12-25(31)13-9-21/h8-15,20,23H,2-7,16-19H2,1H3
• InChIKey: TXJATMGMKNHCLU-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 51.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.60
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoyl]piperidine-4-carboxylate (CID 46377309) is ethyl 1-[4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc(-n3c(-c4ccc(F)cc4)cc4c3CCCCC4)cc2)CC1.

What is the InChIKey of ethyl 1-[4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoyl]piperidine-4-carboxylate?

The InChIKey is TXJATMGMKNHCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O3/c1-2-36-30(35)23-16-18-32(19-17-23)29(34)22-10-14-26(15-11-22)33-27-7-5-3-4-6-24(27)20-28(33)21-8-12-25(31)13-9-21/h8-15,20,23H,2-7,16-19H2,1H3.

What are the key properties of ethyl 1-[4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoyl]piperidine-4-carboxylate?

ethyl 1-[4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoyl]piperidine-4-carboxylate has a molecular weight of 488.60 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 46377309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).