(1S,8S)-4,10-dimethyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatetracyclo[6.3.1.02,6.010,12]dodeca-2,5-diene

C17H16F3N3 — CID 146491818

IUPAC(1S,8S)-4,10-dimethyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatetracyclo[6.3.1.02,6.010,12]dodeca-2,5-diene
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@H]1CC3(C)C[C@@H]2N13
InChIInChI=1S/C17H16F3N3/c1-17-6-9-5-10-15(13(7-17)23(9)17)21-22(2)16(10)8-3-11(18)14(20)12(19)4-8/h3-4,9,13H,5-7H2,1-2H3/t9-,13-,17?/m0/s1
InChIKeyUFOVDDLXFNRNRC-ZDMKMVFXSA-N
MW319.33 g/mol
LogP3.34
Rot. Bonds1

About (1S,8S)-4,10-dimethyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatetracyclo[6.3.1.02,6.010,12]dodeca-2,5-diene

(1S,8S)-4,10-dimethyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatetracyclo[6.3.1.02,6.010,12]dodeca-2,5-diene (PubChem CID 146491818) has the molecular formula C17H16F3N3 and a molecular weight of 319.33 g/mol. Its IUPAC name is (1S,8S)-4,10-dimethyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatetracyclo[6.3.1.02,6.010,12]dodeca-2,5-diene.

Molecular Properties

Compound Name(1S,8S)-4,10-dimethyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatetracyclo[6.3.1.02,6.010,12]dodeca-2,5-diene
PubChem CID146491818
Molecular FormulaC17H16F3N3
Molecular Weight319.33 g/mol
Exact Mass319.13
IUPAC Name(1S,8S)-4,10-dimethyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatetracyclo[6.3.1.02,6.010,12]dodeca-2,5-diene
SMILESCn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@H]1CC3(C)C[C@@H]2N13
InChIInChI=1S/C17H16F3N3/c1-17-6-9-5-10-15(13(7-17)23(9)17)21-22(2)16(10)8-3-11(18)14(20)12(19)4-8/h3-4,9,13H,5-7H2,1-2H3/t9-,13-,17?/m0/s1
InChIKeyUFOVDDLXFNRNRC-ZDMKMVFXSA-N
XLogP3.34
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (1S,8S)-4,10-dimethyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatetracyclo[6.3.1.02,6.010,12]dodeca-2,5-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8S)-4,10-dimethyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatetracyclo[6.3.1.02,6.010,12]dodeca-2,5-diene?
The IUPAC name of (1S,8S)-4,10-dimethyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatetracyclo[6.3.1.02,6.010,12]dodeca-2,5-diene (CID 146491818) is (1S,8S)-4,10-dimethyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatetracyclo[6.3.1.02,6.010,12]dodeca-2,5-diene.
What is the SMILES notation for (1S,8S)-4,10-dimethyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatetracyclo[6.3.1.02,6.010,12]dodeca-2,5-diene?
The canonical SMILES for (1S,8S)-4,10-dimethyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatetracyclo[6.3.1.02,6.010,12]dodeca-2,5-diene is Cn1nc2c(c1-c1cc(F)c(F)c(F)c1)C[C@H]1CC3(C)C[C@@H]2N13.
What is the InChIKey of (1S,8S)-4,10-dimethyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatetracyclo[6.3.1.02,6.010,12]dodeca-2,5-diene?
The InChIKey is UFOVDDLXFNRNRC-ZDMKMVFXSA-N. The full InChI is InChI=1S/C17H16F3N3/c1-17-6-9-5-10-15(13(7-17)23(9)17)21-22(2)16(10)8-3-11(18)14(20)12(19)4-8/h3-4,9,13H,5-7H2,1-2H3/t9-,13-,17?/m0/s1.
What are the key properties of (1S,8S)-4,10-dimethyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatetracyclo[6.3.1.02,6.010,12]dodeca-2,5-diene?
(1S,8S)-4,10-dimethyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatetracyclo[6.3.1.02,6.010,12]dodeca-2,5-diene has a molecular weight of 319.33 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-4,10-dimethyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatetracyclo[6.3.1.02,6.010,12]dodeca-2,5-diene is sourced from PubChem (CID 146491818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).