(9R)-4-[(2,4,5-trifluorophenyl)methylamino]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one

C16H15F3N4O2 — CID 118686035

IUPAC(9R)-4-[(2,4,5-trifluorophenyl)methylamino]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
SMILESO=c1nc(NCc2cc(F)c(F)cc2F)cc2n1C[C@@H]1COCCN21
InChIInChI=1S/C16H15F3N4O2/c17-11-4-13(19)12(18)3-9(11)6-20-14-5-15-22-1-2-25-8-10(22)7-23(15)16(24)21-14/h3-5,10H,1-2,6-8H2,(H,20,21,24)/t10-/m1/s1
InChIKeyWSDQVIDUANTTMJ-SNVBAGLBSA-N
MW352.32 g/mol
LogP1.49
Rot. Bonds3

About (9R)-4-[(2,4,5-trifluorophenyl)methylamino]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one

(9R)-4-[(2,4,5-trifluorophenyl)methylamino]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one (PubChem CID 118686035) has the molecular formula C16H15F3N4O2 and a molecular weight of 352.32 g/mol. Its IUPAC name is (9R)-4-[(2,4,5-trifluorophenyl)methylamino]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(9R)-4-[(2,4,5-trifluorophenyl)methylamino]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
PubChem CID118686035
Molecular FormulaC16H15F3N4O2
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC Name(9R)-4-[(2,4,5-trifluorophenyl)methylamino]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
SMILESO=c1nc(NCc2cc(F)c(F)cc2F)cc2n1C[C@@H]1COCCN21
InChIInChI=1S/C16H15F3N4O2/c17-11-4-13(19)12(18)3-9(11)6-20-14-5-15-22-1-2-25-8-10(22)7-23(15)16(24)21-14/h3-5,10H,1-2,6-8H2,(H,20,21,24)/t10-/m1/s1
InChIKeyWSDQVIDUANTTMJ-SNVBAGLBSA-N
XLogP1.49
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (9R)-4-[(2,4,5-trifluorophenyl)methylamino]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9R)-4-[(2,4,5-trifluorophenyl)methylamino]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (9R)-4-[(2,4,5-trifluorophenyl)methylamino]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one (CID 118686035) is (9R)-4-[(2,4,5-trifluorophenyl)methylamino]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (9R)-4-[(2,4,5-trifluorophenyl)methylamino]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (9R)-4-[(2,4,5-trifluorophenyl)methylamino]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one is O=c1nc(NCc2cc(F)c(F)cc2F)cc2n1C[C@@H]1COCCN21.
What is the InChIKey of (9R)-4-[(2,4,5-trifluorophenyl)methylamino]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
The InChIKey is WSDQVIDUANTTMJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H15F3N4O2/c17-11-4-13(19)12(18)3-9(11)6-20-14-5-15-22-1-2-25-8-10(22)7-23(15)16(24)21-14/h3-5,10H,1-2,6-8H2,(H,20,21,24)/t10-/m1/s1.
What are the key properties of (9R)-4-[(2,4,5-trifluorophenyl)methylamino]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
(9R)-4-[(2,4,5-trifluorophenyl)methylamino]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one has a molecular weight of 352.32 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-4-[(2,4,5-trifluorophenyl)methylamino]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 118686035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).