tert-butyl 14,14-difluoro-11-(methanesulfonamidomethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

C18H28F2N4O4S — CID 164851835

IUPACtert-butyl 14,14-difluoro-11-(methanesulfonamidomethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nn3c(c2C1)C(F)(F)CCC(CNS(C)(=O)=O)C3
InChIInChI=1S/C18H28F2N4O4S/c1-17(2,3)28-16(25)23-8-6-14-13(11-23)15-18(19,20)7-5-12(10-24(15)22-14)9-21-29(4,26)27/h12,21H,5-11H2,1-4H3
InChIKeyCNADILHJGOMNDH-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.23
Rot. Bonds3

About tert-butyl 14,14-difluoro-11-(methanesulfonamidomethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

tert-butyl 14,14-difluoro-11-(methanesulfonamidomethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (PubChem CID 164851835) has the molecular formula C18H28F2N4O4S and a molecular weight of 434.51 g/mol. Its IUPAC name is tert-butyl 14,14-difluoro-11-(methanesulfonamidomethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 14,14-difluoro-11-(methanesulfonamidomethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
PubChem CID164851835
Molecular FormulaC18H28F2N4O4S
Molecular Weight434.51 g/mol
Exact Mass434.18
IUPAC Nametert-butyl 14,14-difluoro-11-(methanesulfonamidomethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nn3c(c2C1)C(F)(F)CCC(CNS(C)(=O)=O)C3
InChIInChI=1S/C18H28F2N4O4S/c1-17(2,3)28-16(25)23-8-6-14-13(11-23)15-18(19,20)7-5-12(10-24(15)22-14)9-21-29(4,26)27/h12,21H,5-11H2,1-4H3
InChIKeyCNADILHJGOMNDH-UHFFFAOYSA-N
XLogP2.23
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl 14,14-difluoro-11-[(methoxycarbonylamino)methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155352782
tert-butyl 14,14-difluoro-11-(methylsulfonyloxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341457
14,14-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-11-carboxylic acid
CID 155343784
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 (11S)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341625
tert-butyl (12R)-14,14-difluoro-12-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341484
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
tert-butyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;methyl N-methylcarbamate
CID 155728004
methyl N-[[4-[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methyl]carbamate
CID 155352865
methyl 3-[4-[(2-bromo-3-fluoro-4-pyridinyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]propanoate
CID 167612310
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
N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341501

Frequently Asked Questions

What is the IUPAC name of tert-butyl 14,14-difluoro-11-(methanesulfonamidomethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The IUPAC name of tert-butyl 14,14-difluoro-11-(methanesulfonamidomethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (CID 164851835) is tert-butyl 14,14-difluoro-11-(methanesulfonamidomethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.
What is the SMILES notation for tert-butyl 14,14-difluoro-11-(methanesulfonamidomethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The canonical SMILES for tert-butyl 14,14-difluoro-11-(methanesulfonamidomethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is CC(C)(C)OC(=O)N1CCc2nn3c(c2C1)C(F)(F)CCC(CNS(C)(=O)=O)C3.
What is the InChIKey of tert-butyl 14,14-difluoro-11-(methanesulfonamidomethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The InChIKey is CNADILHJGOMNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2N4O4S/c1-17(2,3)28-16(25)23-8-6-14-13(11-23)15-18(19,20)7-5-12(10-24(15)22-14)9-21-29(4,26)27/h12,21H,5-11H2,1-4H3.
What are the key properties of tert-butyl 14,14-difluoro-11-(methanesulfonamidomethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
tert-butyl 14,14-difluoro-11-(methanesulfonamidomethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate has a molecular weight of 434.51 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 14,14-difluoro-11-(methanesulfonamidomethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is sourced from PubChem (CID 164851835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).