tert-butyl (5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;propan-2-ol

C20H33F2N3O3 — CID 155731861

IUPACtert-butyl (5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;propan-2-ol
SMILESCC(C)O.C[C@@H]1Cc2nn3c(c2CN1C(=O)OC(C)(C)C)C(F)(F)CCCC3
InChIInChI=1S/C17H25F2N3O2.C3H8O/c1-11-9-13-12(10-21(11)15(23)24-16(2,3)4)14-17(18,19)7-5-6-8-22(14)20-13;1-3(2)4/h11H,5-10H2,1-4H3;3-4H,1-2H3/t11-;/m1./s1
InChIKeyWBUPAWFOFYVCKZ-RFVHGSKJSA-N
MW401.50 g/mol
LogP4.23
Rot. Bonds

About tert-butyl (5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;propan-2-ol

tert-butyl (5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;propan-2-ol (PubChem CID 155731861) has the molecular formula C20H33F2N3O3 and a molecular weight of 401.50 g/mol. Its IUPAC name is tert-butyl (5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;propan-2-ol.

Molecular Properties

Compound Nametert-butyl (5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;propan-2-ol
PubChem CID155731861
Molecular FormulaC20H33F2N3O3
Molecular Weight401.50 g/mol
Exact Mass401.25
IUPAC Nametert-butyl (5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;propan-2-ol
SMILESCC(C)O.C[C@@H]1Cc2nn3c(c2CN1C(=O)OC(C)(C)C)C(F)(F)CCCC3
InChIInChI=1S/C17H25F2N3O2.C3H8O/c1-11-9-13-12(10-21(11)15(23)24-16(2,3)4)14-17(18,19)7-5-6-8-22(14)20-13;1-3(2)4/h11H,5-10H2,1-4H3;3-4H,1-2H3/t11-;/m1./s1
InChIKeyWBUPAWFOFYVCKZ-RFVHGSKJSA-N
XLogP4.23
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;propan-2-ol with MolForge

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Related Compounds

1-tert-Butoxycarbonyl-4-(2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-(2H)-indazol-3-yl)piperidine
CID 21912773
tert-butyl 1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 69178130
tert-butyl 1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 86604101
tert-butyl 1-propan-2-yl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 129128443
Tert-butyl 11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341272
Tert-butyl 14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341288
tert-butyl (5R,12R)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341289
Tert-butyl 14,14-difluoro-11-(fluoromethyl)-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341290
Tert-butyl 14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341291
tert-butyl (5R,11R)-14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341292
tert-butyl (11S)-14,14-difluoro-11-(fluoromethyl)-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341293
tert-butyl (5R)-14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341294

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;propan-2-ol?
The IUPAC name of tert-butyl (5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;propan-2-ol (CID 155731861) is tert-butyl (5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;propan-2-ol.
What is the SMILES notation for tert-butyl (5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;propan-2-ol?
The canonical SMILES for tert-butyl (5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;propan-2-ol is CC(C)O.C[C@@H]1Cc2nn3c(c2CN1C(=O)OC(C)(C)C)C(F)(F)CCCC3.
What is the InChIKey of tert-butyl (5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;propan-2-ol?
The InChIKey is WBUPAWFOFYVCKZ-RFVHGSKJSA-N. The full InChI is InChI=1S/C17H25F2N3O2.C3H8O/c1-11-9-13-12(10-21(11)15(23)24-16(2,3)4)14-17(18,19)7-5-6-8-22(14)20-13;1-3(2)4/h11H,5-10H2,1-4H3;3-4H,1-2H3/t11-;/m1./s1.
What are the key properties of tert-butyl (5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;propan-2-ol?
tert-butyl (5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;propan-2-ol has a molecular weight of 401.50 g/mol, XLogP of 4.23, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;propan-2-ol is sourced from PubChem (CID 155731861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).