(5R)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid

C13H16FN3O3 — CID 175206086

IUPAC(5R)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)O)C(F)=CC(O)CC3
InChIInChI=1S/C13H16FN3O3/c1-7-4-11-9(6-16(7)13(19)20)12-10(14)5-8(18)2-3-17(12)15-11/h5,7-8,18H,2-4,6H2,1H3,(H,19,20)/t7-,8?/m1/s1
InChIKeyCDKXQTFZQSGDAF-GVHYBUMESA-N
MW281.29 g/mol
LogP1.38
Rot. Bonds

About (5R)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid

(5R)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid (PubChem CID 175206086) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is (5R)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid.

Molecular Properties

Compound Name(5R)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid
PubChem CID175206086
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name(5R)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)O)C(F)=CC(O)CC3
InChIInChI=1S/C13H16FN3O3/c1-7-4-11-9(6-16(7)13(19)20)12-10(14)5-8(18)2-3-17(12)15-11/h5,7-8,18H,2-4,6H2,1H3,(H,19,20)/t7-,8?/m1/s1
InChIKeyCDKXQTFZQSGDAF-GVHYBUMESA-N
XLogP1.38
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5R)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

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)-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
(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
tert-butyl 2-ethenyl-3-(1-hydroxypent-4-enyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 155341331
butyl 2-ethenyl-3-(1-hydroxypent-4-enyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 155343482
14-Hydroxy-4,7,8-triazatricyclo[7.5.0.02,7]tetradeca-1,8,10-triene-4-carboxylic acid
CID 155343522

Frequently Asked Questions

What is the IUPAC name of (5R)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid?
The IUPAC name of (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) is (5R)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid.
What is the SMILES notation for (5R)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid?
The canonical SMILES for (5R)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid is C[C@@H]1Cc2nn3c(c2CN1C(=O)O)C(F)=CC(O)CC3.
What is the InChIKey of (5R)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid?
The InChIKey is CDKXQTFZQSGDAF-GVHYBUMESA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-7-4-11-9(6-16(7)13(19)20)12-10(14)5-8(18)2-3-17(12)15-11/h5,7-8,18H,2-4,6H2,1H3,(H,19,20)/t7-,8?/m1/s1.
What are the key properties of (5R)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid?
(5R)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid has a molecular weight of 281.29 g/mol, XLogP of 1.38, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-14-fluoro-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene-4-carboxylic acid is sourced from PubChem (CID 175206086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).