[(3'S,5S)-6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone

C30H39FN2O2 — CID 58549142

About [(3'S,5S)-6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone

[(3'S,5S)-6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone (PubChem CID 58549142) has the molecular formula C30H39FN2O2 and a molecular weight of 478.65 g/mol. Its IUPAC name is [(3'S,5S)-6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3'S,5S)-6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone
• PubChem CID: 58549142
• Molecular Formula: C30H39FN2O2
• Molecular Weight: 478.65 g/mol
• Exact Mass: 478.30
• IUPAC Name: [(3'S,5S)-6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone
• SMILES: CCC(CC)[C@@H]1C[C@H](c2ccccc2)CCN1C(=O)[C@@H]1CNC[C@]12COCCc1cccc(F)c12
• InChI: InChI=1S/C30H39FN2O2/c1-3-21(4-2)27-17-24(22-9-6-5-7-10-22)13-15-33(27)29(34)25-18-32-19-30(25)20-35-16-14-23-11-8-12-26(31)28(23)30/h5-12,21,24-25,27,32H,3-4,13-20H2,1-2H3/t24-,25+,27+,30+/m1/s1
• InChIKey: KQOHCCBNCPEWLG-KVOAVGOPSA-N
• XLogP: 5.07
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.65
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(3'S,5S)-6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone?

The IUPAC name of [(3'S,5S)-6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone (CID 58549142) is [(3'S,5S)-6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone.

What is the SMILES notation for [(3'S,5S)-6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone?

The canonical SMILES for [(3'S,5S)-6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone is CCC(CC)[C@@H]1C[C@H](c2ccccc2)CCN1C(=O)[C@@H]1CNC[C@]12COCCc1cccc(F)c12.

What is the InChIKey of [(3'S,5S)-6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone?

The InChIKey is KQOHCCBNCPEWLG-KVOAVGOPSA-N. The full InChI is InChI=1S/C30H39FN2O2/c1-3-21(4-2)27-17-24(22-9-6-5-7-10-22)13-15-33(27)29(34)25-18-32-19-30(25)20-35-16-14-23-11-8-12-26(31)28(23)30/h5-12,21,24-25,27,32H,3-4,13-20H2,1-2H3/t24-,25+,27+,30+/m1/s1.

What are the key properties of [(3'S,5S)-6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone?

[(3'S,5S)-6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone has a molecular weight of 478.65 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3'S,5S)-6-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2-pentan-3-yl-4-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 58549142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).