(9R,12S)-4-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-9,12-dimethyl-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one

C22H23F2N5O4 — CID 174039871

IUPAC(9R,12S)-4-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-9,12-dimethyl-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
SMILESC[C@H]1CN2c3cc(OCc4cc(F)c(Oc5cnn(C)c5)c(F)c4)nc(=O)n3C[C@]2(C)CO1
InChIInChI=1S/C22H23F2N5O4/c1-13-8-29-19-6-18(26-21(30)28(19)11-22(29,2)12-32-13)31-10-14-4-16(23)20(17(24)5-14)33-15-7-25-27(3)9-15/h4-7,9,13H,8,10-12H2,1-3H3/t13-,22+/m0/s1
InChIKeyFUKZKJNKCVDCJF-WHEQGISXSA-N
MW459.45 g/mol
LogP2.62
Rot. Bonds5

About (9R,12S)-4-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-9,12-dimethyl-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one

(9R,12S)-4-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-9,12-dimethyl-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one (PubChem CID 174039871) has the molecular formula C22H23F2N5O4 and a molecular weight of 459.45 g/mol. Its IUPAC name is (9R,12S)-4-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-9,12-dimethyl-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(9R,12S)-4-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-9,12-dimethyl-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
PubChem CID174039871
Molecular FormulaC22H23F2N5O4
Molecular Weight459.45 g/mol
Exact Mass459.17
IUPAC Name(9R,12S)-4-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-9,12-dimethyl-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
SMILESC[C@H]1CN2c3cc(OCc4cc(F)c(Oc5cnn(C)c5)c(F)c4)nc(=O)n3C[C@]2(C)CO1
InChIInChI=1S/C22H23F2N5O4/c1-13-8-29-19-6-18(26-21(30)28(19)11-22(29,2)12-32-13)31-10-14-4-16(23)20(17(24)5-14)33-15-7-25-27(3)9-15/h4-7,9,13H,8,10-12H2,1-3H3/t13-,22+/m0/s1
InChIKeyFUKZKJNKCVDCJF-WHEQGISXSA-N
XLogP2.62
TPSA83.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (9R,12S)-4-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-9,12-dimethyl-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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
(9R,12S)-4-[2-[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]ethoxy]-9,12-dimethyl-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 167344031
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-[(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
(2S)-8-[[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
CID 77105227
(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
(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
3-fluoro-2-[(2-methyl-4-pyridinyl)oxy]-5-[(1,2,2-trimethyl-5-oxo-3H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
CID 118679552
(2R)-8-[[4-(3-chloro-4-fluorophenoxy)-3,5-difluorophenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
CID 77105028
7-[[3,5-difluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]methoxy]-1-methyl-2,3-dihydroimidazo[1,2-c]pyrimidin-5-one
CID 145003519
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 (9R,12S)-4-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-9,12-dimethyl-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (9R,12S)-4-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-9,12-dimethyl-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one (CID 174039871) is (9R,12S)-4-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-9,12-dimethyl-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (9R,12S)-4-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-9,12-dimethyl-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (9R,12S)-4-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-9,12-dimethyl-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one is C[C@H]1CN2c3cc(OCc4cc(F)c(Oc5cnn(C)c5)c(F)c4)nc(=O)n3C[C@]2(C)CO1.
What is the InChIKey of (9R,12S)-4-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-9,12-dimethyl-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
The InChIKey is FUKZKJNKCVDCJF-WHEQGISXSA-N. The full InChI is InChI=1S/C22H23F2N5O4/c1-13-8-29-19-6-18(26-21(30)28(19)11-22(29,2)12-32-13)31-10-14-4-16(23)20(17(24)5-14)33-15-7-25-27(3)9-15/h4-7,9,13H,8,10-12H2,1-3H3/t13-,22+/m0/s1.
What are the key properties of (9R,12S)-4-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-9,12-dimethyl-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
(9R,12S)-4-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-9,12-dimethyl-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one has a molecular weight of 459.45 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,12S)-4-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-9,12-dimethyl-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 174039871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).