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

C12H16FN3O — CID 155352761

IUPAC(5R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol
SMILESC[C@@H]1Cc2nn3c(c2CN1)C(F)=CC(O)CC3
InChIInChI=1S/C12H16FN3O/c1-7-4-11-9(6-14-7)12-10(13)5-8(17)2-3-16(12)15-11/h5,7-8,14,17H,2-4,6H2,1H3/t7-,8?/m1/s1
InChIKeyOSTCJMXORIXXKC-GVHYBUMESA-N
MW237.28 g/mol
LogP0.99
Rot. Bonds

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

(5R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol (PubChem CID 155352761) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is (5R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol.

Molecular Properties

Compound Name(5R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol
PubChem CID155352761
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name(5R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol
SMILESC[C@@H]1Cc2nn3c(c2CN1)C(F)=CC(O)CC3
InChIInChI=1S/C12H16FN3O/c1-7-4-11-9(6-14-7)12-10(13)5-8(17)2-3-16(12)15-11/h5,7-8,14,17H,2-4,6H2,1H3/t7-,8?/m1/s1
InChIKeyOSTCJMXORIXXKC-GVHYBUMESA-N
XLogP0.99
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5R)-14-fluoro-5-methyl-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

[(5R)-11-fluoro-5,13-dimethyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methanol
CID 152006483
tert-butyl (5R,12R)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylate
CID 155341320
tert-butyl (5R)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylate
CID 155341321
Tert-butyl 14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylate
CID 155341631
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,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,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
tert-butyl (5R,12S)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylate
CID 162767627
(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

Frequently Asked Questions

What is the IUPAC name of (5R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol?
The IUPAC name of (5R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol (CID 155352761) is (5R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol.
What is the SMILES notation for (5R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol?
The canonical SMILES for (5R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol is C[C@@H]1Cc2nn3c(c2CN1)C(F)=CC(O)CC3.
What is the InChIKey of (5R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol?
The InChIKey is OSTCJMXORIXXKC-GVHYBUMESA-N. The full InChI is InChI=1S/C12H16FN3O/c1-7-4-11-9(6-14-7)12-10(13)5-8(17)2-3-16(12)15-11/h5,7-8,14,17H,2-4,6H2,1H3/t7-,8?/m1/s1.
What are the key properties of (5R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol?
(5R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol has a molecular weight of 237.28 g/mol, XLogP of 0.99, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-14-fluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-trien-12-ol is sourced from PubChem (CID 155352761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).