[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepin-3-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone

C32H44FN3O+2 — CID 58548965

About [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepin-3-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone

[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepin-3-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone (PubChem CID 58548965) has the molecular formula C32H44FN3O+2 and a molecular weight of 505.72 g/mol. Its IUPAC name is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepin-3-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone.

Molecular Properties

• Compound Name: [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepin-3-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone
• PubChem CID: 58548965
• Molecular Formula: C32H44FN3O+2
• Molecular Weight: 505.72 g/mol
• Exact Mass: 505.35
• IUPAC Name: [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepin-3-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone
• SMILES: C[C@H]1Cc2cccc(F)c2[C@@]2(C[NH2+]CC2C(=O)N2CC[C@@H](c3ccccc3)C[C@H]2C2CCCCC2)C[NH2+]1
• InChI: InChI=1S/C32H42FN3O/c1-22-17-26-13-8-14-28(33)30(26)32(21-35-22)20-34-19-27(32)31(37)36-16-15-25(23-9-4-2-5-10-23)18-29(36)24-11-6-3-7-12-24/h2,4-5,8-10,13-14,22,24-25,27,29,34-35H,3,6-7,11-12,15-21H2,1H3/p+2/t22-,25+,27?,29-,32-/m0/s1
• InChIKey: QPFFROCXOPAKJT-HAUDWPITSA-P
• XLogP: 3.12
• TPSA: 53.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.72
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepin-3-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone?

The IUPAC name of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepin-3-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone (CID 58548965) is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepin-3-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone.

What is the SMILES notation for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepin-3-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone?

The canonical SMILES for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepin-3-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone is C[C@H]1Cc2cccc(F)c2[C@@]2(C[NH2+]CC2C(=O)N2CC[C@@H](c3ccccc3)C[C@H]2C2CCCCC2)C[NH2+]1.

What is the InChIKey of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepin-3-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone?

The InChIKey is QPFFROCXOPAKJT-HAUDWPITSA-P. The full InChI is InChI=1S/C32H42FN3O/c1-22-17-26-13-8-14-28(33)30(26)32(21-35-22)20-34-19-27(32)31(37)36-16-15-25(23-9-4-2-5-10-23)18-29(36)24-11-6-3-7-12-24/h2,4-5,8-10,13-14,22,24-25,27,29,34-35H,3,6-7,11-12,15-21H2,1H3/p+2/t22-,25+,27?,29-,32-/m0/s1.

What are the key properties of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepin-3-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone?

[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepin-3-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone has a molecular weight of 505.72 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepin-3-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone is sourced from PubChem (CID 58548965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).