11-[[3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

C22H23F5N4O3 — CID 118686366

IUPAC11-[[3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESO=c1nc(OCc2cc(F)c(OC3CN(CCC(F)(F)F)C3)c(F)c2)cc2n1CC1CCCN21
InChIInChI=1S/C22H23F5N4O3/c23-16-6-13(7-17(24)20(16)34-15-10-29(11-15)5-3-22(25,26)27)12-33-18-8-19-30-4-1-2-14(30)9-31(19)21(32)28-18/h6-8,14-15H,1-5,9-12H2
InChIKeyUMPICCYPQGQBNB-UHFFFAOYSA-N
MW486.44 g/mol
LogP3.10
Rot. Bonds7

About 11-[[3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

11-[[3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (PubChem CID 118686366) has the molecular formula C22H23F5N4O3 and a molecular weight of 486.44 g/mol. Its IUPAC name is 11-[[3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.

Molecular Properties

Compound Name11-[[3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
PubChem CID118686366
Molecular FormulaC22H23F5N4O3
Molecular Weight486.44 g/mol
Exact Mass486.17
IUPAC Name11-[[3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESO=c1nc(OCc2cc(F)c(OC3CN(CCC(F)(F)F)C3)c(F)c2)cc2n1CC1CCCN21
InChIInChI=1S/C22H23F5N4O3/c23-16-6-13(7-17(24)20(16)34-15-10-29(11-15)5-3-22(25,26)27)12-33-18-8-19-30-4-1-2-14(30)9-31(19)21(32)28-18/h6-8,14-15H,1-5,9-12H2
InChIKeyUMPICCYPQGQBNB-UHFFFAOYSA-N
XLogP3.10
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-[[3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one with MolForge

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Related Compounds

11-[[4-[(1S)-3,3-difluorocyclohexyl]oxy-3,5-difluorophenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 130226749
(9R)-4-[(3,5-difluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 118686240
11-[[3,5-difluoro-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118685981
11-[[3,5-difluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118686206
11-[[3,5-difluoro-4-[[2-(1,3,3-trifluorocyclobutyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 176747884
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130226951
11-[(6-fluorospiro[2,3-dihydro-1,5-benzodioxepine-4,1'-cyclopropane]-8-yl)methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 130227745
4-[(4-fluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid
CID 130226992
4-[(3,4-difluorophenyl)methoxy]-11-(2,2,2-trifluoroethyl)-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130251408
11-[[6-[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118686160
(9S)-4-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-oxa-1,5,7-triazatricyclo[7.5.0.02,7]tetradeca-2,4-dien-6-one
CID 176747844
4-[(3,4-difluorophenyl)methoxy]-11-methylsulfonyl-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130232691

Frequently Asked Questions

What is the IUPAC name of 11-[[3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The IUPAC name of 11-[[3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (CID 118686366) is 11-[[3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.
What is the SMILES notation for 11-[[3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The canonical SMILES for 11-[[3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is O=c1nc(OCc2cc(F)c(OC3CN(CCC(F)(F)F)C3)c(F)c2)cc2n1CC1CCCN21.
What is the InChIKey of 11-[[3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The InChIKey is UMPICCYPQGQBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5N4O3/c23-16-6-13(7-17(24)20(16)34-15-10-29(11-15)5-3-22(25,26)27)12-33-18-8-19-30-4-1-2-14(30)9-31(19)21(32)28-18/h6-8,14-15H,1-5,9-12H2.
What are the key properties of 11-[[3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
11-[[3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one has a molecular weight of 486.44 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxyphenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is sourced from PubChem (CID 118686366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).