(5R,12S)-14-fluoro-5-methyl-12-sulfanyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol

C12H16FN3OS — CID 155727950

IUPAC(5R,12S)-14-fluoro-5-methyl-12-sulfanyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol
SMILESC[C@@H]1Cc2nn3c(c2CN1)C(F)=C[C@@](O)(S)CC3
InChIInChI=1S/C12H16FN3OS/c1-7-4-10-8(6-14-7)11-9(13)5-12(17,18)2-3-16(11)15-10/h5,7,14,17-18H,2-4,6H2,1H3/t7-,12+/m1/s1
InChIKeyGWNRNQZHEMFSFJ-KRTXAFLBSA-N
MW269.34 g/mol
LogP1.25
Rot. Bonds

About (5R,12S)-14-fluoro-5-methyl-12-sulfanyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol

(5R,12S)-14-fluoro-5-methyl-12-sulfanyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol (PubChem CID 155727950) has the molecular formula C12H16FN3OS and a molecular weight of 269.34 g/mol. Its IUPAC name is (5R,12S)-14-fluoro-5-methyl-12-sulfanyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol.

Molecular Properties

Compound Name(5R,12S)-14-fluoro-5-methyl-12-sulfanyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol
PubChem CID155727950
Molecular FormulaC12H16FN3OS
Molecular Weight269.34 g/mol
Exact Mass269.10
IUPAC Name(5R,12S)-14-fluoro-5-methyl-12-sulfanyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol
SMILESC[C@@H]1Cc2nn3c(c2CN1)C(F)=C[C@@](O)(S)CC3
InChIInChI=1S/C12H16FN3OS/c1-7-4-10-8(6-14-7)11-9(13)5-12(17,18)2-3-16(11)15-10/h5,7,14,17-18H,2-4,6H2,1H3/t7-,12+/m1/s1
InChIKeyGWNRNQZHEMFSFJ-KRTXAFLBSA-N
XLogP1.25
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (5R,12S)-14-fluoro-5-methyl-12-sulfanyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol with MolForge

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Launch Full Analysis

Related Compounds

14-Fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid
CID 155343882
(5R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol
CID 155352761
(5R,12R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol
CID 155352762
(5R,12S)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol
CID 155352886
14-Fluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene
CID 155352887
(5R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene
CID 155359500
(5R)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid
CID 175206086
3-Methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene
CID 175767394

Frequently Asked Questions

What is the IUPAC name of (5R,12S)-14-fluoro-5-methyl-12-sulfanyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol?
The IUPAC name of (5R,12S)-14-fluoro-5-methyl-12-sulfanyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol (CID 155727950) is (5R,12S)-14-fluoro-5-methyl-12-sulfanyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol.
What is the SMILES notation for (5R,12S)-14-fluoro-5-methyl-12-sulfanyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol?
The canonical SMILES for (5R,12S)-14-fluoro-5-methyl-12-sulfanyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol is C[C@@H]1Cc2nn3c(c2CN1)C(F)=C[C@@](O)(S)CC3.
What is the InChIKey of (5R,12S)-14-fluoro-5-methyl-12-sulfanyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol?
The InChIKey is GWNRNQZHEMFSFJ-KRTXAFLBSA-N. The full InChI is InChI=1S/C12H16FN3OS/c1-7-4-10-8(6-14-7)11-9(13)5-12(17,18)2-3-16(11)15-10/h5,7,14,17-18H,2-4,6H2,1H3/t7-,12+/m1/s1.
What are the key properties of (5R,12S)-14-fluoro-5-methyl-12-sulfanyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol?
(5R,12S)-14-fluoro-5-methyl-12-sulfanyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol has a molecular weight of 269.34 g/mol, XLogP of 1.25, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,12S)-14-fluoro-5-methyl-12-sulfanyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol is sourced from PubChem (CID 155727950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).