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

C17H24FN3O3 — CID 162767627

IUPACtert-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
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)OC(C)(C)C)C(F)=C[C@@H](O)CC3
InChIInChI=1S/C17H24FN3O3/c1-10-7-14-12(9-20(10)16(23)24-17(2,3)4)15-13(18)8-11(22)5-6-21(15)19-14/h8,10-11,22H,5-7,9H2,1-4H3/t10-,11+/m1/s1
InChIKeyZXKXFLTUHOVYGV-MNOVXSKESA-N
MW337.40 g/mol
LogP2.64
Rot. Bonds

About 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

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 (PubChem CID 162767627) has the molecular formula C17H24FN3O3 and a molecular weight of 337.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID162767627
Molecular FormulaC17H24FN3O3
Molecular Weight337.40 g/mol
Exact Mass337.18
IUPAC Nametert-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
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)OC(C)(C)C)C(F)=C[C@@H](O)CC3
InChIInChI=1S/C17H24FN3O3/c1-10-7-14-12(9-20(10)16(23)24-17(2,3)4)15-13(18)8-11(22)5-6-21(15)19-14/h8,10-11,22H,5-7,9H2,1-4H3/t10-,11+/m1/s1
InChIKeyZXKXFLTUHOVYGV-MNOVXSKESA-N
XLogP2.64
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1Cc2nn3c(c2CN1C(=O)OC(C)(C)C)C(F)=C[C@@H](O)CC3.
What is the InChIKey of 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?
The InChIKey is ZXKXFLTUHOVYGV-MNOVXSKESA-N. The full InChI is InChI=1S/C17H24FN3O3/c1-10-7-14-12(9-20(10)16(23)24-17(2,3)4)15-13(18)8-11(22)5-6-21(15)19-14/h8,10-11,22H,5-7,9H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 337.40 g/mol, XLogP of 2.64, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162767627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).