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

C26H20F4N4O3 — CID 177152010

IUPAC12-[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
SMILESO=c1c2c(nc3c(-c4ccc(F)cc4F)nc(C4CCOC(c5ccnc(C(F)F)c5)C4)cn13)COC2
InChIInChI=1S/C26H20F4N4O3/c27-15-1-2-16(18(28)9-15)23-25-33-21-12-36-11-17(21)26(35)34(25)10-20(32-23)13-4-6-37-22(8-13)14-3-5-31-19(7-14)24(29)30/h1-3,5,7,9-10,13,22,24H,4,6,8,11-12H2
InChIKeyVYNNZZOXOFKQJY-UHFFFAOYSA-N
MW512.46 g/mol
LogP5.03
Rot. Bonds4

About 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

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 (PubChem CID 177152010) has the molecular formula C26H20F4N4O3 and a molecular weight of 512.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[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
PubChem CID177152010
Molecular FormulaC26H20F4N4O3
Molecular Weight512.46 g/mol
Exact Mass512.15
IUPAC Name12-[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
SMILESO=c1c2c(nc3c(-c4ccc(F)cc4F)nc(C4CCOC(c5ccnc(C(F)F)c5)C4)cn13)COC2
InChIInChI=1S/C26H20F4N4O3/c27-15-1-2-16(18(28)9-15)23-25-33-21-12-36-11-17(21)26(35)34(25)10-20(32-23)13-4-6-37-22(8-13)14-3-5-31-19(7-14)24(29)30/h1-3,5,7,9-10,13,22,24H,4,6,8,11-12H2
InChIKeyVYNNZZOXOFKQJY-UHFFFAOYSA-N
XLogP5.03
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.46
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 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
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
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
10-(4-chloro-2,3-difluorophenyl)-12-[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 177152361
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
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
13-(2,4-difluorophenyl)-11-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-5-oxa-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177151435
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
5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[4,3-d]pyrimidin-4-one
CID 166830782
5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[4,3-d]pyrimidin-4-one
CID 166830781
5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[4,3-d]pyrimidin-4-one
CID 166830780
6-(2,4-difluorophenyl)-2,3-dimethyl-8-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one
CID 177151460

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c2c(nc3c(-c4ccc(F)cc4F)nc(C4CCOC(c5ccnc(C(F)F)c5)C4)cn13)COC2.
What is the InChIKey of 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?
The InChIKey is VYNNZZOXOFKQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N4O3/c27-15-1-2-16(18(28)9-15)23-25-33-21-12-36-11-17(21)26(35)34(25)10-20(32-23)13-4-6-37-22(8-13)14-3-5-31-19(7-14)24(29)30/h1-3,5,7,9-10,13,22,24H,4,6,8,11-12H2.
What are the key properties of 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?
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 has a molecular weight of 512.46 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177152010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).