(3S)-4-benzyl-3-(4-fluorophenyl)-7-phenyl-1,9-dioxa-4-azaspiro[4.5]dec-6-ene

C26H24FNO2 — CID 67605141

IUPAC(3S)-4-benzyl-3-(4-fluorophenyl)-7-phenyl-1,9-dioxa-4-azaspiro[4.5]dec-6-ene
SMILESFc1ccc([C@H]2COC3(C=C(c4ccccc4)COC3)N2Cc2ccccc2)cc1
InChIInChI=1S/C26H24FNO2/c27-24-13-11-22(12-14-24)25-18-30-26(28(25)16-20-7-3-1-4-8-20)15-23(17-29-19-26)21-9-5-2-6-10-21/h1-15,25H,16-19H2/t25-,26?/m1/s1
InChIKeyYLFIQJRBRSEJKN-DCWQJPKNSA-N
MW401.48 g/mol
LogP5.21
Rot. Bonds4

About (3S)-4-benzyl-3-(4-fluorophenyl)-7-phenyl-1,9-dioxa-4-azaspiro[4.5]dec-6-ene

(3S)-4-benzyl-3-(4-fluorophenyl)-7-phenyl-1,9-dioxa-4-azaspiro[4.5]dec-6-ene (PubChem CID 67605141) has the molecular formula C26H24FNO2 and a molecular weight of 401.48 g/mol. Its IUPAC name is (3S)-4-benzyl-3-(4-fluorophenyl)-7-phenyl-1,9-dioxa-4-azaspiro[4.5]dec-6-ene.

Molecular Properties

Compound Name(3S)-4-benzyl-3-(4-fluorophenyl)-7-phenyl-1,9-dioxa-4-azaspiro[4.5]dec-6-ene
PubChem CID67605141
Molecular FormulaC26H24FNO2
Molecular Weight401.48 g/mol
Exact Mass401.18
IUPAC Name(3S)-4-benzyl-3-(4-fluorophenyl)-7-phenyl-1,9-dioxa-4-azaspiro[4.5]dec-6-ene
SMILESFc1ccc([C@H]2COC3(C=C(c4ccccc4)COC3)N2Cc2ccccc2)cc1
InChIInChI=1S/C26H24FNO2/c27-24-13-11-22(12-14-24)25-18-30-26(28(25)16-20-7-3-1-4-8-20)15-23(17-29-19-26)21-9-5-2-6-10-21/h1-15,25H,16-19H2/t25-,26?/m1/s1
InChIKeyYLFIQJRBRSEJKN-DCWQJPKNSA-N
XLogP5.21
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.48
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-Benzyl-3-[bis-(4-fluoro-phenyl)-methoxy]-8-aza-bicyclo[3.2.1]octane
CID 24810004
3-[Bis-(4-fluoro-phenyl)-methoxy]-8-(4-fluoro-benzyl)-8-aza-bicyclo[3.2.1]octane
CID 44267764
8-Benzyl-3-{2-[bis-(4-fluoro-phenyl)-methoxy]-ethylidene}-8-aza-bicyclo[3.2.1]octane
CID 44371953
3,4-Dimethyl-2,5-diphenyl-1,3-oxazolidine
CID 434347
Pyrrolidine, 1-benzyl-3-(diphenylmethoxy)-, perchlorate
CID 3025249
2,5-Diphenyl-3,4-dimethyloxazolidine
CID 73585
(1S,5R)-8-benzyl-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-azabicyclo[3.2.1]octane
CID 10343488
(1R,3r,5S)-8-Benzyl-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane
CID 11796342
(4R,5S)-4-phenyl-5-phenylmethoxy-3-propan-2-yl-1,3-oxazinane
CID 44185938
(2S)-1-benzyl-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine
CID 44275981
Pyrrolidine, 3-(phenylmethoxy)-2-(phenylmethoxy)methyl-1-(phenylmethyl)-, (2R,3S)-
CID 90471286
Oxazolidine, 2-(4-fluorophenyl)-3,4-dimethyl-5-phenyl-, (2R,4S,5S)-
CID 12192955

Frequently Asked Questions

What is the IUPAC name of (3S)-4-benzyl-3-(4-fluorophenyl)-7-phenyl-1,9-dioxa-4-azaspiro[4.5]dec-6-ene?
The IUPAC name of (3S)-4-benzyl-3-(4-fluorophenyl)-7-phenyl-1,9-dioxa-4-azaspiro[4.5]dec-6-ene (CID 67605141) is (3S)-4-benzyl-3-(4-fluorophenyl)-7-phenyl-1,9-dioxa-4-azaspiro[4.5]dec-6-ene.
What is the SMILES notation for (3S)-4-benzyl-3-(4-fluorophenyl)-7-phenyl-1,9-dioxa-4-azaspiro[4.5]dec-6-ene?
The canonical SMILES for (3S)-4-benzyl-3-(4-fluorophenyl)-7-phenyl-1,9-dioxa-4-azaspiro[4.5]dec-6-ene is Fc1ccc([C@H]2COC3(C=C(c4ccccc4)COC3)N2Cc2ccccc2)cc1.
What is the InChIKey of (3S)-4-benzyl-3-(4-fluorophenyl)-7-phenyl-1,9-dioxa-4-azaspiro[4.5]dec-6-ene?
The InChIKey is YLFIQJRBRSEJKN-DCWQJPKNSA-N. The full InChI is InChI=1S/C26H24FNO2/c27-24-13-11-22(12-14-24)25-18-30-26(28(25)16-20-7-3-1-4-8-20)15-23(17-29-19-26)21-9-5-2-6-10-21/h1-15,25H,16-19H2/t25-,26?/m1/s1.
What are the key properties of (3S)-4-benzyl-3-(4-fluorophenyl)-7-phenyl-1,9-dioxa-4-azaspiro[4.5]dec-6-ene?
(3S)-4-benzyl-3-(4-fluorophenyl)-7-phenyl-1,9-dioxa-4-azaspiro[4.5]dec-6-ene has a molecular weight of 401.48 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-benzyl-3-(4-fluorophenyl)-7-phenyl-1,9-dioxa-4-azaspiro[4.5]dec-6-ene is sourced from PubChem (CID 67605141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).