13-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-11-(2,4-difluorophenyl)-5-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C27H25F2N5O3 — CID 177152149

IUPAC13-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-11-(2,4-difluorophenyl)-5-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=c1c2c(nc3c(-c4ccc(F)cc4F)nc([C@H]4CCO[C@@H](c5cnn(C6CC6)c5)C4)cn13)CCOC2
InChIInChI=1S/C27H25F2N5O3/c28-17-1-4-19(21(29)10-17)25-26-32-22-6-7-36-14-20(22)27(35)33(26)13-23(31-25)15-5-8-37-24(9-15)16-11-30-34(12-16)18-2-3-18/h1,4,10-13,15,18,24H,2-3,5-9,14H2/t15-,24+/m0/s1
InChIKeyNNQYWFXDGFJOAH-IZHWHUGBSA-N
MW505.53 g/mol
LogP4.27
Rot. Bonds4

About 13-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-11-(2,4-difluorophenyl)-5-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

13-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-11-(2,4-difluorophenyl)-5-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 177152149) has the molecular formula C27H25F2N5O3 and a molecular weight of 505.53 g/mol. Its IUPAC name is 13-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-11-(2,4-difluorophenyl)-5-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name13-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-11-(2,4-difluorophenyl)-5-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID177152149
Molecular FormulaC27H25F2N5O3
Molecular Weight505.53 g/mol
Exact Mass505.19
IUPAC Name13-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-11-(2,4-difluorophenyl)-5-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=c1c2c(nc3c(-c4ccc(F)cc4F)nc([C@H]4CCO[C@@H](c5cnn(C6CC6)c5)C4)cn13)CCOC2
InChIInChI=1S/C27H25F2N5O3/c28-17-1-4-19(21(29)10-17)25-26-32-22-6-7-36-14-20(22)27(35)33(26)13-23(31-25)15-5-8-37-24(9-15)16-11-30-34(12-16)18-2-3-18/h1,4,10-13,15,18,24H,2-3,5-9,14H2/t15-,24+/m0/s1
InChIKeyNNQYWFXDGFJOAH-IZHWHUGBSA-N
XLogP4.27
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-11-(2,4-difluorophenyl)-5-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one with MolForge

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Related Compounds

12-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-10-(2,4-difluorophenyl)-5-oxa-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177152137
12-[2-[2-(difluoromethyl)-4-pyridinyl]oxan-4-yl]-10-(2,4-difluorophenyl)-5-oxa-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177152010
10-(4-chloro-2-fluorophenyl)-12-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177152190
10-(2,4-difluorophenyl)-12-[(2R,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177152073
6-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-(2,4-difluorophenyl)-3-methylpyrido[3,4-d]triazin-4-one
CID 172592802
7-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methylpyrido[3,4-b]pyrazine
CID 157045292
10-(2,4-difluorophenyl)-6-methyl-12-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-5-oxa-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177152122
6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-(2,4-difluorophenyl)-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one
CID 168887397
13-(4-chloro-2-fluorophenyl)-11-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-oxa-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177151416
7-[(2S,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(trifluoromethyl)pyrido[3,4-b]pyrazine
CID 166123291
6-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-(2,4-difluorophenyl)-2,3-dimethyl-1,2-dihydropyrimido[5,4-d]pyrimidin-4-one
CID 168887409
7-[(2R,4S)-2-(2-cyclopropyl-4-pyridinyl)oxan-4-yl]-9-(2,4-difluorophenyl)-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one
CID 177151978

Frequently Asked Questions

What is the IUPAC name of 13-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-11-(2,4-difluorophenyl)-5-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 13-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-11-(2,4-difluorophenyl)-5-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 177152149) is 13-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-11-(2,4-difluorophenyl)-5-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 13-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-11-(2,4-difluorophenyl)-5-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 13-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-11-(2,4-difluorophenyl)-5-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is O=c1c2c(nc3c(-c4ccc(F)cc4F)nc([C@H]4CCO[C@@H](c5cnn(C6CC6)c5)C4)cn13)CCOC2.
What is the InChIKey of 13-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-11-(2,4-difluorophenyl)-5-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is NNQYWFXDGFJOAH-IZHWHUGBSA-N. The full InChI is InChI=1S/C27H25F2N5O3/c28-17-1-4-19(21(29)10-17)25-26-32-22-6-7-36-14-20(22)27(35)33(26)13-23(31-25)15-5-8-37-24(9-15)16-11-30-34(12-16)18-2-3-18/h1,4,10-13,15,18,24H,2-3,5-9,14H2/t15-,24+/m0/s1.
What are the key properties of 13-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-11-(2,4-difluorophenyl)-5-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
13-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-11-(2,4-difluorophenyl)-5-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 505.53 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-11-(2,4-difluorophenyl)-5-oxa-1,9,12-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 177152149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).