(3S,8S)-4-benzyl-3-(4-fluorophenyl)-8-phenyl-1,9-dioxa-4-azaspiro[4.5]decane

C26H26FNO2 — CID 67604783

IUPAC(3S,8S)-4-benzyl-3-(4-fluorophenyl)-8-phenyl-1,9-dioxa-4-azaspiro[4.5]decane
SMILESFc1ccc([C@H]2COC3(CC[C@@H](c4ccccc4)OC3)N2Cc2ccccc2)cc1
InChIInChI=1S/C26H26FNO2/c27-23-13-11-21(12-14-23)24-18-30-26(28(24)17-20-7-3-1-4-8-20)16-15-25(29-19-26)22-9-5-2-6-10-22/h1-14,24-25H,15-19H2/t24-,25+,26?/m1/s1
InChIKeyPPYUQPDGIADSOB-DUGVZXTISA-N
MW403.50 g/mol
LogP5.65
Rot. Bonds4

About (3S,8S)-4-benzyl-3-(4-fluorophenyl)-8-phenyl-1,9-dioxa-4-azaspiro[4.5]decane

(3S,8S)-4-benzyl-3-(4-fluorophenyl)-8-phenyl-1,9-dioxa-4-azaspiro[4.5]decane (PubChem CID 67604783) has the molecular formula C26H26FNO2 and a molecular weight of 403.50 g/mol. Its IUPAC name is (3S,8S)-4-benzyl-3-(4-fluorophenyl)-8-phenyl-1,9-dioxa-4-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S,8S)-4-benzyl-3-(4-fluorophenyl)-8-phenyl-1,9-dioxa-4-azaspiro[4.5]decane
PubChem CID67604783
Molecular FormulaC26H26FNO2
Molecular Weight403.50 g/mol
Exact Mass403.19
IUPAC Name(3S,8S)-4-benzyl-3-(4-fluorophenyl)-8-phenyl-1,9-dioxa-4-azaspiro[4.5]decane
SMILESFc1ccc([C@H]2COC3(CC[C@@H](c4ccccc4)OC3)N2Cc2ccccc2)cc1
InChIInChI=1S/C26H26FNO2/c27-23-13-11-21(12-14-23)24-18-30-26(28(24)17-20-7-3-1-4-8-20)16-15-25(29-19-26)22-9-5-2-6-10-22/h1-14,24-25H,15-19H2/t24-,25+,26?/m1/s1
InChIKeyPPYUQPDGIADSOB-DUGVZXTISA-N
XLogP5.65
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,8S)-4-benzyl-3-(4-fluorophenyl)-8-phenyl-1,9-dioxa-4-azaspiro[4.5]decane?
The IUPAC name of (3S,8S)-4-benzyl-3-(4-fluorophenyl)-8-phenyl-1,9-dioxa-4-azaspiro[4.5]decane (CID 67604783) is (3S,8S)-4-benzyl-3-(4-fluorophenyl)-8-phenyl-1,9-dioxa-4-azaspiro[4.5]decane.
What is the SMILES notation for (3S,8S)-4-benzyl-3-(4-fluorophenyl)-8-phenyl-1,9-dioxa-4-azaspiro[4.5]decane?
The canonical SMILES for (3S,8S)-4-benzyl-3-(4-fluorophenyl)-8-phenyl-1,9-dioxa-4-azaspiro[4.5]decane is Fc1ccc([C@H]2COC3(CC[C@@H](c4ccccc4)OC3)N2Cc2ccccc2)cc1.
What is the InChIKey of (3S,8S)-4-benzyl-3-(4-fluorophenyl)-8-phenyl-1,9-dioxa-4-azaspiro[4.5]decane?
The InChIKey is PPYUQPDGIADSOB-DUGVZXTISA-N. The full InChI is InChI=1S/C26H26FNO2/c27-23-13-11-21(12-14-23)24-18-30-26(28(24)17-20-7-3-1-4-8-20)16-15-25(29-19-26)22-9-5-2-6-10-22/h1-14,24-25H,15-19H2/t24-,25+,26?/m1/s1.
What are the key properties of (3S,8S)-4-benzyl-3-(4-fluorophenyl)-8-phenyl-1,9-dioxa-4-azaspiro[4.5]decane?
(3S,8S)-4-benzyl-3-(4-fluorophenyl)-8-phenyl-1,9-dioxa-4-azaspiro[4.5]decane has a molecular weight of 403.50 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-4-benzyl-3-(4-fluorophenyl)-8-phenyl-1,9-dioxa-4-azaspiro[4.5]decane is sourced from PubChem (CID 67604783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).