(10R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one

C25H27F3N6O3 — CID 162554339

IUPAC(10R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one
SMILESCc1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)C1(CC(=O)N3CCC(n4cc[nH]c4=O)CC3)C[C@H]21
InChIInChI=1S/C25H27F3N6O3/c1-14-8-16-18(17-11-30-31-21(14)17)12-33(13-25(26,27)28)22(36)24(9-19(16)24)10-20(35)32-5-2-15(3-6-32)34-7-4-29-23(34)37/h4,7-8,11,15,19H,2-3,5-6,9-10,12-13H2,1H3,(H,29,37)(H,30,31)/t19-,24?/m1/s1
InChIKeySYMLSUIHPKMZOM-PHSANKKPSA-N
MW516.52 g/mol
LogP2.99
Rot. Bonds4

About (10R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one

(10R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one (PubChem CID 162554339) has the molecular formula C25H27F3N6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is (10R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one.

Molecular Properties

Compound Name(10R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one
PubChem CID162554339
Molecular FormulaC25H27F3N6O3
Molecular Weight516.52 g/mol
Exact Mass516.21
IUPAC Name(10R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one
SMILESCc1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)C1(CC(=O)N3CCC(n4cc[nH]c4=O)CC3)C[C@H]21
InChIInChI=1S/C25H27F3N6O3/c1-14-8-16-18(17-11-30-31-21(14)17)12-33(13-25(26,27)28)22(36)24(9-19(16)24)10-20(35)32-5-2-15(3-6-32)34-7-4-29-23(34)37/h4,7-8,11,15,19H,2-3,5-6,9-10,12-13H2,1H3,(H,29,37)(H,30,31)/t19-,24?/m1/s1
InChIKeySYMLSUIHPKMZOM-PHSANKKPSA-N
XLogP2.99
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (10R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one?
The IUPAC name of (10R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one (CID 162554339) is (10R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one.
What is the SMILES notation for (10R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one?
The canonical SMILES for (10R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one is Cc1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)C1(CC(=O)N3CCC(n4cc[nH]c4=O)CC3)C[C@H]21.
What is the InChIKey of (10R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one?
The InChIKey is SYMLSUIHPKMZOM-PHSANKKPSA-N. The full InChI is InChI=1S/C25H27F3N6O3/c1-14-8-16-18(17-11-30-31-21(14)17)12-33(13-25(26,27)28)22(36)24(9-19(16)24)10-20(35)32-5-2-15(3-6-32)34-7-4-29-23(34)37/h4,7-8,11,15,19H,2-3,5-6,9-10,12-13H2,1H3,(H,29,37)(H,30,31)/t19-,24?/m1/s1.
What are the key properties of (10R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one?
(10R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one has a molecular weight of 516.52 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-imidazol-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one is sourced from PubChem (CID 162554339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).