(1S,9S)-11-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C18H19F3N4O — CID 56916957

IUPAC(1S,9S)-11-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@H]1C[C@H]2CN(c2nccc(CCC(F)(F)F)n2)C1
InChIInChI=1S/C18H19F3N4O/c19-18(20,21)6-4-14-5-7-22-17(23-14)24-9-12-8-13(11-24)15-2-1-3-16(26)25(15)10-12/h1-3,5,7,12-13H,4,6,8-11H2/t12-,13-/m0/s1
InChIKeyKFKSYAZPQFZFKW-STQMWFEESA-N
MW364.37 g/mol
LogP2.76
Rot. Bonds3

About (1S,9S)-11-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 56916957) has the molecular formula C18H19F3N4O and a molecular weight of 364.37 g/mol. Its IUPAC name is (1S,9S)-11-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID56916957
Molecular FormulaC18H19F3N4O
Molecular Weight364.37 g/mol
Exact Mass364.15
IUPAC Name(1S,9S)-11-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@H]1C[C@H]2CN(c2nccc(CCC(F)(F)F)n2)C1
InChIInChI=1S/C18H19F3N4O/c19-18(20,21)6-4-14-5-7-22-17(23-14)24-9-12-8-13(11-24)15-2-1-3-16(26)25(15)10-12/h1-3,5,7,12-13H,4,6,8-11H2/t12-,13-/m0/s1
InChIKeyKFKSYAZPQFZFKW-STQMWFEESA-N
XLogP2.76
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,9S)-11-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 56916957) is (1S,9S)-11-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1C[C@H]1C[C@H]2CN(c2nccc(CCC(F)(F)F)n2)C1.
What is the InChIKey of (1S,9S)-11-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is KFKSYAZPQFZFKW-STQMWFEESA-N. The full InChI is InChI=1S/C18H19F3N4O/c19-18(20,21)6-4-14-5-7-22-17(23-14)24-9-12-8-13(11-24)15-2-1-3-16(26)25(15)10-12/h1-3,5,7,12-13H,4,6,8-11H2/t12-,13-/m0/s1.
What are the key properties of (1S,9S)-11-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 364.37 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 56916957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).