(6R)-11-[[3,5-difluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

C21H18F2N4O4 — CID 118686001

IUPAC(6R)-11-[[3,5-difluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESCc1ccc(Oc2c(F)cc(COc3cc4n(c(=O)n3)C[C@@H]3COCN43)cc2F)cn1
InChIInChI=1S/C21H18F2N4O4/c1-12-2-3-15(7-24-12)31-20-16(22)4-13(5-17(20)23)9-30-18-6-19-26(21(28)25-18)8-14-10-29-11-27(14)19/h2-7,14H,8-11H2,1H3/t14-/m1/s1
InChIKeyNRQJSFZGKAFXCP-CQSZACIVSA-N
MW428.40 g/mol
LogP2.77
Rot. Bonds5

About (6R)-11-[[3,5-difluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

(6R)-11-[[3,5-difluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (PubChem CID 118686001) has the molecular formula C21H18F2N4O4 and a molecular weight of 428.40 g/mol. Its IUPAC name is (6R)-11-[[3,5-difluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.

Molecular Properties

Compound Name(6R)-11-[[3,5-difluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
PubChem CID118686001
Molecular FormulaC21H18F2N4O4
Molecular Weight428.40 g/mol
Exact Mass428.13
IUPAC Name(6R)-11-[[3,5-difluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESCc1ccc(Oc2c(F)cc(COc3cc4n(c(=O)n3)C[C@@H]3COCN43)cc2F)cn1
InChIInChI=1S/C21H18F2N4O4/c1-12-2-3-15(7-24-12)31-20-16(22)4-13(5-17(20)23)9-30-18-6-19-26(21(28)25-18)8-14-10-29-11-27(14)19/h2-7,14H,8-11H2,1H3/t14-/m1/s1
InChIKeyNRQJSFZGKAFXCP-CQSZACIVSA-N
XLogP2.77
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (6R)-11-[[3,5-difluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]methoxy]-4-oxa-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-(trifluoromethyl)pyrazol-4-yl]oxyphenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118685977
(6R)-11-[[3,5-difluoro-4-(1-propylpyrazol-4-yl)oxyphenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 130227750
(2S)-7-[[3,5-difluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]methoxy]-2-methyl-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one
CID 118685737
(6R)-11-[(3-fluorophenyl)methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 130226969
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
(9R)-4-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 118686246
3-fluoro-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]-2-[(6-methyl-3-pyridinyl)oxy]benzonitrile
CID 118685759
(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
11-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 161238439
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
(2R)-8-[[4-(3,4-difluorophenoxy)-3,5-difluorophenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
CID 90304105
4-[[4-[(6-chloro-3-pyridinyl)oxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one
CID 121448383

Frequently Asked Questions

What is the IUPAC name of (6R)-11-[[3,5-difluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The IUPAC name of (6R)-11-[[3,5-difluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (CID 118686001) is (6R)-11-[[3,5-difluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.
What is the SMILES notation for (6R)-11-[[3,5-difluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The canonical SMILES for (6R)-11-[[3,5-difluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is Cc1ccc(Oc2c(F)cc(COc3cc4n(c(=O)n3)C[C@@H]3COCN43)cc2F)cn1.
What is the InChIKey of (6R)-11-[[3,5-difluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The InChIKey is NRQJSFZGKAFXCP-CQSZACIVSA-N. The full InChI is InChI=1S/C21H18F2N4O4/c1-12-2-3-15(7-24-12)31-20-16(22)4-13(5-17(20)23)9-30-18-6-19-26(21(28)25-18)8-14-10-29-11-27(14)19/h2-7,14H,8-11H2,1H3/t14-/m1/s1.
What are the key properties of (6R)-11-[[3,5-difluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
(6R)-11-[[3,5-difluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one has a molecular weight of 428.40 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-11-[[3,5-difluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is sourced from PubChem (CID 118686001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).