(2R,3S)-3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenyl-8-[(2,4,6-trifluorophenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one

C30H25F3N4O4 — CID 91588963

IUPAC(2R,3S)-3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenyl-8-[(2,4,6-trifluorophenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one
SMILESCOc1cc(OC)nc(O[C@@H]2C(=O)N3CCN(Cc4c(F)cc(F)cc4F)c4ccccc4[C@]23c2ccccc2)n1
InChIInChI=1S/C30H25F3N4O4/c1-39-25-16-26(40-2)35-29(34-25)41-27-28(38)37-13-12-36(17-20-22(32)14-19(31)15-23(20)33)24-11-7-6-10-21(24)30(27,37)18-8-4-3-5-9-18/h3-11,14-16,27H,12-13,17H2,1-2H3/t27-,30-/m1/s1
InChIKeyDDSAQPCZSKLYSW-POURPWNDSA-N
MW562.55 g/mol
LogP4.46
Rot. Bonds7

About (2R,3S)-3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenyl-8-[(2,4,6-trifluorophenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one

(2R,3S)-3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenyl-8-[(2,4,6-trifluorophenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one (PubChem CID 91588963) has the molecular formula C30H25F3N4O4 and a molecular weight of 562.55 g/mol. Its IUPAC name is (2R,3S)-3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenyl-8-[(2,4,6-trifluorophenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one.

Molecular Properties

Compound Name(2R,3S)-3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenyl-8-[(2,4,6-trifluorophenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one
PubChem CID91588963
Molecular FormulaC30H25F3N4O4
Molecular Weight562.55 g/mol
Exact Mass562.18
IUPAC Name(2R,3S)-3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenyl-8-[(2,4,6-trifluorophenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one
SMILESCOc1cc(OC)nc(O[C@@H]2C(=O)N3CCN(Cc4c(F)cc(F)cc4F)c4ccccc4[C@]23c2ccccc2)n1
InChIInChI=1S/C30H25F3N4O4/c1-39-25-16-26(40-2)35-29(34-25)41-27-28(38)37-13-12-36(17-20-22(32)14-19(31)15-23(20)33)24-11-7-6-10-21(24)30(27,37)18-8-4-3-5-9-18/h3-11,14-16,27H,12-13,17H2,1-2H3/t27-,30-/m1/s1
InChIKeyDDSAQPCZSKLYSW-POURPWNDSA-N
XLogP4.46
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.55
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R,3S)-3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenyl-8-[(2,4,6-trifluorophenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenyl-8-[(2,4,6-trifluorophenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one?
The IUPAC name of (2R,3S)-3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenyl-8-[(2,4,6-trifluorophenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one (CID 91588963) is (2R,3S)-3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenyl-8-[(2,4,6-trifluorophenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one.
What is the SMILES notation for (2R,3S)-3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenyl-8-[(2,4,6-trifluorophenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one?
The canonical SMILES for (2R,3S)-3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenyl-8-[(2,4,6-trifluorophenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one is COc1cc(OC)nc(O[C@@H]2C(=O)N3CCN(Cc4c(F)cc(F)cc4F)c4ccccc4[C@]23c2ccccc2)n1.
What is the InChIKey of (2R,3S)-3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenyl-8-[(2,4,6-trifluorophenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one?
The InChIKey is DDSAQPCZSKLYSW-POURPWNDSA-N. The full InChI is InChI=1S/C30H25F3N4O4/c1-39-25-16-26(40-2)35-29(34-25)41-27-28(38)37-13-12-36(17-20-22(32)14-19(31)15-23(20)33)24-11-7-6-10-21(24)30(27,37)18-8-4-3-5-9-18/h3-11,14-16,27H,12-13,17H2,1-2H3/t27-,30-/m1/s1.
What are the key properties of (2R,3S)-3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenyl-8-[(2,4,6-trifluorophenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one?
(2R,3S)-3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenyl-8-[(2,4,6-trifluorophenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one has a molecular weight of 562.55 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenyl-8-[(2,4,6-trifluorophenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one is sourced from PubChem (CID 91588963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).