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

C22H23F4N3O3 — CID 130226749

IUPAC11-[[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
SMILESO=c1nc(OCc2cc(F)c(O[C@H]3CCCC(F)(F)C3)c(F)c2)cc2n1CC1CCCN21
InChIInChI=1S/C22H23F4N3O3/c23-16-7-13(8-17(24)20(16)32-15-4-1-5-22(25,26)10-15)12-31-18-9-19-28-6-2-3-14(28)11-29(19)21(30)27-18/h7-9,14-15H,1-6,10-12H2/t14?,15-/m0/s1
InChIKeySVZRLTLTSMQQGD-LOACHALJSA-N
MW453.44 g/mol
LogP4.04
Rot. Bonds5

About 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

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 (PubChem CID 130226749) has the molecular formula C22H23F4N3O3 and a molecular weight of 453.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-[[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
PubChem CID130226749
Molecular FormulaC22H23F4N3O3
Molecular Weight453.44 g/mol
Exact Mass453.17
IUPAC Name11-[[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
SMILESO=c1nc(OCc2cc(F)c(O[C@H]3CCCC(F)(F)C3)c(F)c2)cc2n1CC1CCCN21
InChIInChI=1S/C22H23F4N3O3/c23-16-7-13(8-17(24)20(16)32-15-4-1-5-22(25,26)10-15)12-31-18-9-19-28-6-2-3-14(28)11-29(19)21(30)27-18/h7-9,14-15H,1-6,10-12H2/t14?,15-/m0/s1
InChIKeySVZRLTLTSMQQGD-LOACHALJSA-N
XLogP4.04
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
(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-[[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-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118685981
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-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130226951
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
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-methylsulfonyl-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130232691
(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
2-(3-fluorophenoxy)-5-[[(6S)-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl]oxymethyl]benzonitrile
CID 130227752

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1nc(OCc2cc(F)c(O[C@H]3CCCC(F)(F)C3)c(F)c2)cc2n1CC1CCCN21.
What is the InChIKey of 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?
The InChIKey is SVZRLTLTSMQQGD-LOACHALJSA-N. The full InChI is InChI=1S/C22H23F4N3O3/c23-16-7-13(8-17(24)20(16)32-15-4-1-5-22(25,26)10-15)12-31-18-9-19-28-6-2-3-14(28)11-29(19)21(30)27-18/h7-9,14-15H,1-6,10-12H2/t14?,15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 453.44 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130226749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).