(1R,9S)-12-ethylsulfonyl-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C17H18FN3O2S — CID 110196740

IUPAC(1R,9S)-12-ethylsulfonyl-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCCS(=O)(=O)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C17H18FN3O2S/c1-2-24(22,23)21-13-7-8-16(21)14-10-19-17(20-15(14)9-13)11-3-5-12(18)6-4-11/h3-6,10,13,16H,2,7-9H2,1H3/t13-,16+/m0/s1
InChIKeyDLEGMNZHCOXTJS-XJKSGUPXSA-N
MW347.42 g/mol
LogP2.69
Rot. Bonds3

About (1R,9S)-12-ethylsulfonyl-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

(1R,9S)-12-ethylsulfonyl-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 110196740) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is (1R,9S)-12-ethylsulfonyl-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,9S)-12-ethylsulfonyl-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID110196740
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name(1R,9S)-12-ethylsulfonyl-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCCS(=O)(=O)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C17H18FN3O2S/c1-2-24(22,23)21-13-7-8-16(21)14-10-19-17(20-15(14)9-13)11-3-5-12(18)6-4-11/h3-6,10,13,16H,2,7-9H2,1H3/t13-,16+/m0/s1
InChIKeyDLEGMNZHCOXTJS-XJKSGUPXSA-N
XLogP2.69
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,9S)-12-ethylsulfonyl-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene 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 (1R,9S)-12-ethylsulfonyl-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of (1R,9S)-12-ethylsulfonyl-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 110196740) is (1R,9S)-12-ethylsulfonyl-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for (1R,9S)-12-ethylsulfonyl-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (1R,9S)-12-ethylsulfonyl-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is CCS(=O)(=O)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2.
What is the InChIKey of (1R,9S)-12-ethylsulfonyl-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is DLEGMNZHCOXTJS-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c1-2-24(22,23)21-13-7-8-16(21)14-10-19-17(20-15(14)9-13)11-3-5-12(18)6-4-11/h3-6,10,13,16H,2,7-9H2,1H3/t13-,16+/m0/s1.
What are the key properties of (1R,9S)-12-ethylsulfonyl-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
(1R,9S)-12-ethylsulfonyl-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 347.42 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-12-ethylsulfonyl-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 110196740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).