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

C27H24F2N4O3 — CID 177152073

IUPAC10-(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
SMILESCOc1cc([C@H]2C[C@@H](c3cn4c(=O)c5c(nc4c(-c4ccc(F)cc4F)n3)CCC5)CCO2)ccn1
InChIInChI=1S/C27H24F2N4O3/c1-35-24-12-16(7-9-30-24)23-11-15(8-10-36-23)22-14-33-26(32-21-4-2-3-19(21)27(33)34)25(31-22)18-6-5-17(28)13-20(18)29/h5-7,9,12-15,23H,2-4,8,10-11H2,1H3/t15-,23+/m0/s1
InChIKeyFODILXDOEZOZOY-NPMXOYFQSA-N
MW490.51 g/mol
LogP4.56
Rot. Bonds4

About 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

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 (PubChem CID 177152073) has the molecular formula C27H24F2N4O3 and a molecular weight of 490.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-(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
PubChem CID177152073
Molecular FormulaC27H24F2N4O3
Molecular Weight490.51 g/mol
Exact Mass490.18
IUPAC Name10-(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
SMILESCOc1cc([C@H]2C[C@@H](c3cn4c(=O)c5c(nc4c(-c4ccc(F)cc4F)n3)CCC5)CCO2)ccn1
InChIInChI=1S/C27H24F2N4O3/c1-35-24-12-16(7-9-30-24)23-11-15(8-10-36-23)22-14-33-26(32-21-4-2-3-19(21)27(33)34)25(31-22)18-6-5-17(28)13-20(18)29/h5-7,9,12-15,23H,2-4,8,10-11H2,1H3/t15-,23+/m0/s1
InChIKeyFODILXDOEZOZOY-NPMXOYFQSA-N
XLogP4.56
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-(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
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-(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
8-(2,4-difluorophenyl)-6-[(2S,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-3-methyl-2-(trifluoromethyl)pyrimido[5,4-d]pyrimidin-4-one
CID 177168735
5-(4-chloro-2-fluorophenyl)-7-[(2R,4S)-2-(2-methoxy-4-pyridinyl)oxan-4-yl]-2-methyl-3H-pyrido[4,3-d]pyrimidin-4-one
CID 176767364
12-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]oxan-4-yl]-10-(4-chloro-2-fluorophenyl)-1,8,11-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177151896
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc([C@H]2C[C@@H](c3cn4c(=O)c5c(nc4c(-c4ccc(F)cc4F)n3)CCC5)CCO2)ccn1.
What is the InChIKey of 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?
The InChIKey is FODILXDOEZOZOY-NPMXOYFQSA-N. The full InChI is InChI=1S/C27H24F2N4O3/c1-35-24-12-16(7-9-30-24)23-11-15(8-10-36-23)22-14-33-26(32-21-4-2-3-19(21)27(33)34)25(31-22)18-6-5-17(28)13-20(18)29/h5-7,9,12-15,23H,2-4,8,10-11H2,1H3/t15-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 490.51 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177152073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).