[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,3'S,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 58549092

IUPAC[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,3'S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepin-3-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone
SMILESC[C@H]1Cc2cccc(F)c2[C@@]2(C[NH2+]C[C@H]2C(=O)N2CC[C@@H](c3ccccc3)C[C@H]2C2CCCCC2)C[NH2+]1
InChIInChI=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
InChIKeyQPFFROCXOPAKJT-SBSYGKIUSA-P
MW505.72 g/mol
LogP3.12
Rot. Bonds3

About [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,3'S,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,3'S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepin-3-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone (PubChem CID 58549092) 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,3'S,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,3'S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepin-3-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone
PubChem CID58549092
Molecular FormulaC32H44FN3O+2
Molecular Weight505.72 g/mol
Exact Mass505.35
IUPAC Name[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,3'S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepin-3-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone
SMILESC[C@H]1Cc2cccc(F)c2[C@@]2(C[NH2+]C[C@H]2C(=O)N2CC[C@@H](c3ccccc3)C[C@H]2C2CCCCC2)C[NH2+]1
InChIInChI=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
InChIKeyQPFFROCXOPAKJT-SBSYGKIUSA-P
XLogP3.12
TPSA53.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.72
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

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Related Compounds

[(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
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-ium-8,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549145
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,3'S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepine-5,4'-pyrrolidine]-3'-yl]methanone
CID 58549093
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549394
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4S)-8-methoxyspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549349
(2-cyclohexyl-4-phenylpiperidin-1-yl)-(8-methylspiro[2,3-dihydrochromene-4,4'-pyrrolidin-1-ium]-3'-yl)methanone
CID 76819458
[(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
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,8S)-2-methylspiro[1,5,6,7-tetrahydroimidazo[1,2-a]pyridin-4-ium-8,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549483
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(5R)-9-methoxyspiro[3,4-dihydro-1H-2-benzoxepine-5,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549485
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549623
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,7S)-spiro[5,6-dihydro-4H-1,3-benzothiazol-3-ium-7,4'-pyrrolidin-1-ium]-3'-yl]methanone dichloride
CID 160540751
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(7S)-2-methylspiro[5,6-dihydro-4H-1,3-benzothiazole-7,4'-pyrrolidin-1-ium]-3'-yl]methanone
CID 58549156

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,3'S,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,3'S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepin-3-ium-5,4'-pyrrolidin-1-ium]-3'-yl]methanone (CID 58549092) is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,3'S,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,3'S,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,3'S,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+]C[C@H]2C(=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,3'S,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-SBSYGKIUSA-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,3'S,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,3'S,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,3'S,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 58549092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).