5H-benzo[7]annulen-6-yl-[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone

C28H31FN2O — CID 142014961

About 5H-benzo[7]annulen-6-yl-[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone

5H-benzo[7]annulen-6-yl-[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 142014961) has the molecular formula C28H31FN2O and a molecular weight of 430.57 g/mol. Its IUPAC name is 5H-benzo[7]annulen-6-yl-[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: 5H-benzo[7]annulen-6-yl-[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
• PubChem CID: 142014961
• Molecular Formula: C28H31FN2O
• Molecular Weight: 430.57 g/mol
• Exact Mass: 430.24
• IUPAC Name: 5H-benzo[7]annulen-6-yl-[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
• SMILES: O=C(C1=CC=Cc2ccccc2C1)N1CC[C@H](CN2CCC(c3ccc(F)cc3)CC2)C1
• InChI: InChI=1S/C28H31FN2O/c29-27-10-8-23(9-11-27)24-13-15-30(16-14-24)19-21-12-17-31(20-21)28(32)26-7-3-6-22-4-1-2-5-25(22)18-26/h1-11,21,24H,12-20H2/t21-/m1/s1
• InChIKey: PCPVFRDVMJZPQZ-OAQYLSRUSA-N
• XLogP: 5.05
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.57
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5H-benzo[7]annulen-6-yl-[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?

The IUPAC name of 5H-benzo[7]annulen-6-yl-[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 142014961) is 5H-benzo[7]annulen-6-yl-[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for 5H-benzo[7]annulen-6-yl-[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for 5H-benzo[7]annulen-6-yl-[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone is O=C(C1=CC=Cc2ccccc2C1)N1CC[C@H](CN2CCC(c3ccc(F)cc3)CC2)C1.

What is the InChIKey of 5H-benzo[7]annulen-6-yl-[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?

The InChIKey is PCPVFRDVMJZPQZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H31FN2O/c29-27-10-8-23(9-11-27)24-13-15-30(16-14-24)19-21-12-17-31(20-21)28(32)26-7-3-6-22-4-1-2-5-25(22)18-26/h1-11,21,24H,12-20H2/t21-/m1/s1.

What are the key properties of 5H-benzo[7]annulen-6-yl-[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?

5H-benzo[7]annulen-6-yl-[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 430.57 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5H-benzo[7]annulen-6-yl-[(3R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 142014961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).