[(3'S)-6-chloro-8-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone

C31H39ClFN2O2+ — CID 58549367

About [(3'S)-6-chloro-8-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone

[(3'S)-6-chloro-8-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone (PubChem CID 58549367) has the molecular formula C31H39ClFN2O2+ and a molecular weight of 526.12 g/mol. Its IUPAC name is [(3'S)-6-chloro-8-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3'S)-6-chloro-8-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone
• PubChem CID: 58549367
• Molecular Formula: C31H39ClFN2O2+
• Molecular Weight: 526.12 g/mol
• Exact Mass: 525.27
• IUPAC Name: [(3'S)-6-chloro-8-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone
• SMILES: O=C([C@@H]1C[NH2+]CC12COCCc1cc(F)cc(Cl)c12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
• InChI: InChI=1S/C31H38ClFN2O2/c32-27-17-25(33)15-24-12-14-37-20-31(29(24)27)19-34-18-26(31)30(36)35-13-11-23(21-7-3-1-4-8-21)16-28(35)22-9-5-2-6-10-22/h1,3-4,7-8,15,17,22-23,26,28,34H,2,5-6,9-14,16,18-20H2/p+1/t23-,26+,28+,31?/m1/s1
• InChIKey: TVLJGGQFONCNET-HTONNDFGSA-O
• XLogP: 4.84
• TPSA: 46.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.12
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [(3'S)-6-chloro-8-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone?

The IUPAC name of [(3'S)-6-chloro-8-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone (CID 58549367) is [(3'S)-6-chloro-8-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone.

What is the SMILES notation for [(3'S)-6-chloro-8-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone?

The canonical SMILES for [(3'S)-6-chloro-8-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone is O=C([C@@H]1C[NH2+]CC12COCCc1cc(F)cc(Cl)c12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1.

What is the InChIKey of [(3'S)-6-chloro-8-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone?

The InChIKey is TVLJGGQFONCNET-HTONNDFGSA-O. The full InChI is InChI=1S/C31H38ClFN2O2/c32-27-17-25(33)15-24-12-14-37-20-31(29(24)27)19-34-18-26(31)30(36)35-13-11-23(21-7-3-1-4-8-21)16-28(35)22-9-5-2-6-10-22/h1,3-4,7-8,15,17,22-23,26,28,34H,2,5-6,9-14,16,18-20H2/p+1/t23-,26+,28+,31?/m1/s1.

What are the key properties of [(3'S)-6-chloro-8-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone?

[(3'S)-6-chloro-8-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone has a molecular weight of 526.12 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3'S)-6-chloro-8-fluorospiro[2,4-dihydro-1H-3-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl]-[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 58549367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).