tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

C20H29F4N3O4 — CID 155341591

IUPACtert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESCC1Cc2nn3c(c2CN1C(=O)OC(C)(C)C)C(F)(F)CCC(O)(COCC(F)F)C3
InChIInChI=1S/C20H29F4N3O4/c1-12-7-14-13(8-26(12)17(28)31-18(2,3)4)16-20(23,24)6-5-19(29,10-27(16)25-14)11-30-9-15(21)22/h12,15,29H,5-11H2,1-4H3
InChIKeyJNGPDAPOEVNOLH-UHFFFAOYSA-N
MW451.46 g/mol
LogP3.46
Rot. Bonds4

About tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (PubChem CID 155341591) has the molecular formula C20H29F4N3O4 and a molecular weight of 451.46 g/mol. Its IUPAC name is tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
PubChem CID155341591
Molecular FormulaC20H29F4N3O4
Molecular Weight451.46 g/mol
Exact Mass451.21
IUPAC Nametert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESCC1Cc2nn3c(c2CN1C(=O)OC(C)(C)C)C(F)(F)CCC(O)(COCC(F)F)C3
InChIInChI=1S/C20H29F4N3O4/c1-12-7-14-13(8-26(12)17(28)31-18(2,3)4)16-20(23,24)6-5-19(29,10-27(16)25-14)11-30-9-15(21)22/h12,15,29H,5-11H2,1-4H3
InChIKeyJNGPDAPOEVNOLH-UHFFFAOYSA-N
XLogP3.46
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (5R)-11,14,14-trifluoro-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341383
tert-butyl (5R)-11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341541
4-O-tert-butyl 11-O-ethyl (5R)-11,14,14-trifluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate
CID 155343900
tert-butyl 14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341716
tert-butyl (5R,12R)-14,14-difluoro-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155359741
tert-butyl (11S)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341625
(5R)-11-(cyanomethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341497
(11R)-11-(2,2-difluoroethoxymethyl)-4-[[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]amino]-hydroxymethyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol
CID 155352825
tert-butyl 14,14-difluorospiro[4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-11,2'-oxirane]-4-carboxylate
CID 155727969
14,14-difluoro-5-methyl-11-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 155341374
(5R)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 175206477
tert-butyl 5-methyl-14-oxo-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155343330

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The IUPAC name of tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (CID 155341591) is tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.
What is the SMILES notation for tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The canonical SMILES for tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is CC1Cc2nn3c(c2CN1C(=O)OC(C)(C)C)C(F)(F)CCC(O)(COCC(F)F)C3.
What is the InChIKey of tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The InChIKey is JNGPDAPOEVNOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F4N3O4/c1-12-7-14-13(8-26(12)17(28)31-18(2,3)4)16-20(23,24)6-5-19(29,10-27(16)25-14)11-30-9-15(21)22/h12,15,29H,5-11H2,1-4H3.
What are the key properties of tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate has a molecular weight of 451.46 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-(2,2-difluoroethoxymethyl)-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is sourced from PubChem (CID 155341591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).