8-[(3S,4S)-3-methoxyoxan-4-yl]-3-methyl-4-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

C26H32F3N3O4 — CID 88992222

IUPAC8-[(3S,4S)-3-methoxyoxan-4-yl]-3-methyl-4-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESC=C(C1=C(C)C(=O)OC12CCN([C@H]1CCOC[C@H]1OC)CC2)N1CCc2ncc(C(F)(F)F)cc2C1
InChIInChI=1S/C26H32F3N3O4/c1-16-23(17(2)32-8-4-20-18(14-32)12-19(13-30-20)26(27,28)29)25(36-24(16)33)6-9-31(10-7-25)21-5-11-35-15-22(21)34-3/h12-13,21-22H,2,4-11,14-15H2,1,3H3/t21-,22+/m0/s1
InChIKeyJCPNAMZPHFDSDK-FCHUYYIVSA-N
MW507.55 g/mol
LogP3.48
Rot. Bonds4

About 8-[(3S,4S)-3-methoxyoxan-4-yl]-3-methyl-4-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

8-[(3S,4S)-3-methoxyoxan-4-yl]-3-methyl-4-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (PubChem CID 88992222) has the molecular formula C26H32F3N3O4 and a molecular weight of 507.55 g/mol. Its IUPAC name is 8-[(3S,4S)-3-methoxyoxan-4-yl]-3-methyl-4-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-[(3S,4S)-3-methoxyoxan-4-yl]-3-methyl-4-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
PubChem CID88992222
Molecular FormulaC26H32F3N3O4
Molecular Weight507.55 g/mol
Exact Mass507.23
IUPAC Name8-[(3S,4S)-3-methoxyoxan-4-yl]-3-methyl-4-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESC=C(C1=C(C)C(=O)OC12CCN([C@H]1CCOC[C@H]1OC)CC2)N1CCc2ncc(C(F)(F)F)cc2C1
InChIInChI=1S/C26H32F3N3O4/c1-16-23(17(2)32-8-4-20-18(14-32)12-19(13-30-20)26(27,28)29)25(36-24(16)33)6-9-31(10-7-25)21-5-11-35-15-22(21)34-3/h12-13,21-22H,2,4-11,14-15H2,1,3H3/t21-,22+/m0/s1
InChIKeyJCPNAMZPHFDSDK-FCHUYYIVSA-N
XLogP3.48
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(3S,4S)-3-methoxyoxan-4-yl]-3-methyl-4-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-[(3S,4S)-3-methoxyoxan-4-yl]-3-methyl-4-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (CID 88992222) is 8-[(3S,4S)-3-methoxyoxan-4-yl]-3-methyl-4-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-[(3S,4S)-3-methoxyoxan-4-yl]-3-methyl-4-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-[(3S,4S)-3-methoxyoxan-4-yl]-3-methyl-4-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is C=C(C1=C(C)C(=O)OC12CCN([C@H]1CCOC[C@H]1OC)CC2)N1CCc2ncc(C(F)(F)F)cc2C1.
What is the InChIKey of 8-[(3S,4S)-3-methoxyoxan-4-yl]-3-methyl-4-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is JCPNAMZPHFDSDK-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H32F3N3O4/c1-16-23(17(2)32-8-4-20-18(14-32)12-19(13-30-20)26(27,28)29)25(36-24(16)33)6-9-31(10-7-25)21-5-11-35-15-22(21)34-3/h12-13,21-22H,2,4-11,14-15H2,1,3H3/t21-,22+/m0/s1.
What are the key properties of 8-[(3S,4S)-3-methoxyoxan-4-yl]-3-methyl-4-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
8-[(3S,4S)-3-methoxyoxan-4-yl]-3-methyl-4-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 507.55 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S,4S)-3-methoxyoxan-4-yl]-3-methyl-4-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 88992222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).