3-(4-tert-butylphenyl)-N-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide

C24H28FN3O2 — CID 90701249

IUPAC3-(4-tert-butylphenyl)-N-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESCC(C)(C)c1ccc(C2=CC3(CCN(C(=O)Nc4cccc(F)c4)CC3)ON2)cc1
InChIInChI=1S/C24H28FN3O2/c1-23(2,3)18-9-7-17(8-10-18)21-16-24(30-27-21)11-13-28(14-12-24)22(29)26-20-6-4-5-19(25)15-20/h4-10,15-16,27H,11-14H2,1-3H3,(H,26,29)
InChIKeyZVLQNGHRICHBGL-UHFFFAOYSA-N
MW409.51 g/mol
LogP5.07
Rot. Bonds2

About 3-(4-tert-butylphenyl)-N-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide

3-(4-tert-butylphenyl)-N-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (PubChem CID 90701249) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
PubChem CID90701249
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name3-(4-tert-butylphenyl)-N-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESCC(C)(C)c1ccc(C2=CC3(CCN(C(=O)Nc4cccc(F)c4)CC3)ON2)cc1
InChIInChI=1S/C24H28FN3O2/c1-23(2,3)18-9-7-17(8-10-18)21-16-24(30-27-21)11-13-28(14-12-24)22(29)26-20-6-4-5-19(25)15-20/h4-10,15-16,27H,11-14H2,1-3H3,(H,26,29)
InChIKeyZVLQNGHRICHBGL-UHFFFAOYSA-N
XLogP5.07
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (CID 90701249) is 3-(4-tert-butylphenyl)-N-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is CC(C)(C)c1ccc(C2=CC3(CCN(C(=O)Nc4cccc(F)c4)CC3)ON2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The InChIKey is ZVLQNGHRICHBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-23(2,3)18-9-7-17(8-10-18)21-16-24(30-27-21)11-13-28(14-12-24)22(29)26-20-6-4-5-19(25)15-20/h4-10,15-16,27H,11-14H2,1-3H3,(H,26,29).
What are the key properties of 3-(4-tert-butylphenyl)-N-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
3-(4-tert-butylphenyl)-N-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 5.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is sourced from PubChem (CID 90701249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).