(12R)-3-chloro-11-(2,4,5-trifluorophenyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine

C16H12ClF3N4 — CID 59302787

IUPAC(12R)-3-chloro-11-(2,4,5-trifluorophenyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine
SMILESN[C@H]1Cn2c(nc3ccnc(Cl)c32)CC1c1cc(F)c(F)cc1F
InChIInChI=1S/C16H12ClF3N4/c17-16-15-13(1-2-22-16)23-14-4-8(12(21)6-24(14)15)7-3-10(19)11(20)5-9(7)18/h1-3,5,8,12H,4,6,21H2/t8?,12-/m0/s1
InChIKeyBPZLUOPDCROJRR-MYIOLCAUSA-N
MW352.75 g/mol
LogP3.17
Rot. Bonds1

About (12R)-3-chloro-11-(2,4,5-trifluorophenyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine

(12R)-3-chloro-11-(2,4,5-trifluorophenyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine (PubChem CID 59302787) has the molecular formula C16H12ClF3N4 and a molecular weight of 352.75 g/mol. Its IUPAC name is (12R)-3-chloro-11-(2,4,5-trifluorophenyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine.

Molecular Properties

Compound Name(12R)-3-chloro-11-(2,4,5-trifluorophenyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine
PubChem CID59302787
Molecular FormulaC16H12ClF3N4
Molecular Weight352.75 g/mol
Exact Mass352.07
IUPAC Name(12R)-3-chloro-11-(2,4,5-trifluorophenyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine
SMILESN[C@H]1Cn2c(nc3ccnc(Cl)c32)CC1c1cc(F)c(F)cc1F
InChIInChI=1S/C16H12ClF3N4/c17-16-15-13(1-2-22-16)23-14-4-8(12(21)6-24(14)15)7-3-10(19)11(20)5-9(7)18/h1-3,5,8,12H,4,6,21H2/t8?,12-/m0/s1
InChIKeyBPZLUOPDCROJRR-MYIOLCAUSA-N
XLogP3.17
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.75
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (12R)-3-chloro-11-(2,4,5-trifluorophenyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine?
The IUPAC name of (12R)-3-chloro-11-(2,4,5-trifluorophenyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine (CID 59302787) is (12R)-3-chloro-11-(2,4,5-trifluorophenyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine.
What is the SMILES notation for (12R)-3-chloro-11-(2,4,5-trifluorophenyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine?
The canonical SMILES for (12R)-3-chloro-11-(2,4,5-trifluorophenyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine is N[C@H]1Cn2c(nc3ccnc(Cl)c32)CC1c1cc(F)c(F)cc1F.
What is the InChIKey of (12R)-3-chloro-11-(2,4,5-trifluorophenyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine?
The InChIKey is BPZLUOPDCROJRR-MYIOLCAUSA-N. The full InChI is InChI=1S/C16H12ClF3N4/c17-16-15-13(1-2-22-16)23-14-4-8(12(21)6-24(14)15)7-3-10(19)11(20)5-9(7)18/h1-3,5,8,12H,4,6,21H2/t8?,12-/m0/s1.
What are the key properties of (12R)-3-chloro-11-(2,4,5-trifluorophenyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine?
(12R)-3-chloro-11-(2,4,5-trifluorophenyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine has a molecular weight of 352.75 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-3-chloro-11-(2,4,5-trifluorophenyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-amine is sourced from PubChem (CID 59302787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).