(11R,15S)-8-methyl-4-(trifluoromethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one

C12H12F3N5O — CID 10542139

IUPAC(11R,15S)-8-methyl-4-(trifluoromethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
SMILESCN1C(=O)c2[nH]c(C(F)(F)F)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C12H12F3N5O/c1-19-9(21)7-8(18-10(17-7)12(13,14)15)20-6-4-2-3-5(6)16-11(19)20/h5-6H,2-4H2,1H3,(H,17,18)/t5-,6+/m1/s1
InChIKeyBIVSOFGGIUHZPW-RITPCOANSA-N
MW299.26 g/mol
LogP1.61
Rot. Bonds

About (11R,15S)-8-methyl-4-(trifluoromethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one

(11R,15S)-8-methyl-4-(trifluoromethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one (PubChem CID 10542139) has the molecular formula C12H12F3N5O and a molecular weight of 299.26 g/mol. Its IUPAC name is (11R,15S)-8-methyl-4-(trifluoromethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one.

Molecular Properties

Compound Name(11R,15S)-8-methyl-4-(trifluoromethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
PubChem CID10542139
Molecular FormulaC12H12F3N5O
Molecular Weight299.26 g/mol
Exact Mass299.10
IUPAC Name(11R,15S)-8-methyl-4-(trifluoromethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
SMILESCN1C(=O)c2[nH]c(C(F)(F)F)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C12H12F3N5O/c1-19-9(21)7-8(18-10(17-7)12(13,14)15)20-6-4-2-3-5(6)16-11(19)20/h5-6H,2-4H2,1H3,(H,17,18)/t5-,6+/m1/s1
InChIKeyBIVSOFGGIUHZPW-RITPCOANSA-N
XLogP1.61
TPSA64.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (11R,15S)-8-methyl-4-(trifluoromethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one with MolForge

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Related Compounds

Gsk-256073
CID 46215799
3,9-Dihydro-1,3-dimethyl-8-propyl-1H-purine-2,6-dione
CID 76104
Cpfpx
CID 5461879
8-Cyclopentyl-3-(3-fluoro-propyl)-1-propyl-3,7-dihydro-purine-2,6-dione
CID 10041802
3,9-Dihydro-1,3,8-trimethyl-1H-purine-2,6-dione
CID 95030
Theophylline, 8-hexyl-
CID 79481
8-((dimethylamino)methyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 853496
Midaxifylline
CID 3047747
1-Cyclopentyl-3,7-dihydro-purine-2,6-dione
CID 10998551
8-Cyclopentyl-3-(2-fluoro-propyl)-1-propyl-3,7-dihydro-purine-2,6-dione
CID 9973422
1H-Purine-2,6-dione, 8-cyclopentyl-3,7-dihydro-3-methyl-1-propyl-
CID 10612507
8-Cyclopentyl-1-methyl-3-propyl-3,7-dihydro-purine-2,6-dione
CID 10754939

Frequently Asked Questions

What is the IUPAC name of (11R,15S)-8-methyl-4-(trifluoromethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
The IUPAC name of (11R,15S)-8-methyl-4-(trifluoromethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one (CID 10542139) is (11R,15S)-8-methyl-4-(trifluoromethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one.
What is the SMILES notation for (11R,15S)-8-methyl-4-(trifluoromethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
The canonical SMILES for (11R,15S)-8-methyl-4-(trifluoromethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one is CN1C(=O)c2[nH]c(C(F)(F)F)nc2N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of (11R,15S)-8-methyl-4-(trifluoromethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
The InChIKey is BIVSOFGGIUHZPW-RITPCOANSA-N. The full InChI is InChI=1S/C12H12F3N5O/c1-19-9(21)7-8(18-10(17-7)12(13,14)15)20-6-4-2-3-5(6)16-11(19)20/h5-6H,2-4H2,1H3,(H,17,18)/t5-,6+/m1/s1.
What are the key properties of (11R,15S)-8-methyl-4-(trifluoromethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
(11R,15S)-8-methyl-4-(trifluoromethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one has a molecular weight of 299.26 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-8-methyl-4-(trifluoromethyl)-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one is sourced from PubChem (CID 10542139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).