[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone

C27H33FN2O3 — CID 46892067

IUPAC[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
SMILESCOc1cccc2c1OCC[C@]21CNC[C@H]1C(=O)N1CCC(c2ccccc2)CC1CCF
InChIInChI=1S/C27H33FN2O3/c1-32-24-9-5-8-22-25(24)33-15-12-27(22)18-29-17-23(27)26(31)30-14-11-20(16-21(30)10-13-28)19-6-3-2-4-7-19/h2-9,20-21,23,29H,10-18H2,1H3/t20?,21?,23-,27-/m0/s1
InChIKeyLTRJATGBRNFOSZ-BZGCKADNSA-N
MW452.57 g/mol
LogP4.07
Rot. Bonds5

About [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone

[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone (PubChem CID 46892067) has the molecular formula C27H33FN2O3 and a molecular weight of 452.57 g/mol. Its IUPAC name is [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone.

Molecular Properties

Compound Name[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
PubChem CID46892067
Molecular FormulaC27H33FN2O3
Molecular Weight452.57 g/mol
Exact Mass452.25
IUPAC Name[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
SMILESCOc1cccc2c1OCC[C@]21CNC[C@H]1C(=O)N1CCC(c2ccccc2)CC1CCF
InChIInChI=1S/C27H33FN2O3/c1-32-24-9-5-8-22-25(24)33-15-12-27(22)18-29-17-23(27)26(31)30-14-11-20(16-21(30)10-13-28)19-6-3-2-4-7-19/h2-9,20-21,23,29H,10-18H2,1H3/t20?,21?,23-,27-/m0/s1
InChIKeyLTRJATGBRNFOSZ-BZGCKADNSA-N
XLogP4.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone?
The IUPAC name of [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone (CID 46892067) is [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone.
What is the SMILES notation for [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone?
The canonical SMILES for [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone is COc1cccc2c1OCC[C@]21CNC[C@H]1C(=O)N1CCC(c2ccccc2)CC1CCF.
What is the InChIKey of [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone?
The InChIKey is LTRJATGBRNFOSZ-BZGCKADNSA-N. The full InChI is InChI=1S/C27H33FN2O3/c1-32-24-9-5-8-22-25(24)33-15-12-27(22)18-29-17-23(27)26(31)30-14-11-20(16-21(30)10-13-28)19-6-3-2-4-7-19/h2-9,20-21,23,29H,10-18H2,1H3/t20?,21?,23-,27-/m0/s1.
What are the key properties of [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone?
[2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone has a molecular weight of 452.57 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroethyl)-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone is sourced from PubChem (CID 46892067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).