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

C17H24F2N6O2 — CID 155341391

IUPACtert-butyl 11-(azidomethyl)-14,14-difluoro-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(CN=[N+]=[N-])C3
InChIInChI=1S/C17H24F2N6O2/c1-16(2,3)27-15(26)24-7-5-13-12(10-24)14-17(18,19)6-4-11(8-21-23-20)9-25(14)22-13/h11H,4-10H2,1-3H3
InChIKeyCUBCGDNHEGCAKF-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.99
Rot. Bonds2

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

tert-butyl 11-(azidomethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (PubChem CID 155341391) has the molecular formula C17H24F2N6O2 and a molecular weight of 382.42 g/mol. Its IUPAC name is tert-butyl 11-(azidomethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-(azidomethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
PubChem CID155341391
Molecular FormulaC17H24F2N6O2
Molecular Weight382.42 g/mol
Exact Mass382.19
IUPAC Nametert-butyl 11-(azidomethyl)-14,14-difluoro-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(CN=[N+]=[N-])C3
InChIInChI=1S/C17H24F2N6O2/c1-16(2,3)27-15(26)24-7-5-13-12(10-24)14-17(18,19)6-4-11(8-21-23-20)9-25(14)22-13/h11H,4-10H2,1-3H3
InChIKeyCUBCGDNHEGCAKF-UHFFFAOYSA-N
XLogP3.99
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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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-methyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 90167554
tert-butyl 1-ethyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 118357670
tert-butyl 1-(2-cyclohexylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 118570104
tert-butyl 1-[(4-methylcyclohexyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 118570118
tert-butyl 1-(cyclohexylmethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 118570126
tert-butyl 1-cyclohexyl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 118570138
tert-butyl 1-propan-2-yl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 129128443
tert-butyl (5R)-11,11-difluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 141751288
tert-butyl (NZ)-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]carbamate
CID 145451902

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-(azidomethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The IUPAC name of tert-butyl 11-(azidomethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (CID 155341391) is tert-butyl 11-(azidomethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.
What is the SMILES notation for tert-butyl 11-(azidomethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The canonical SMILES for tert-butyl 11-(azidomethyl)-14,14-difluoro-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(CN=[N+]=[N-])C3.
What is the InChIKey of tert-butyl 11-(azidomethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The InChIKey is CUBCGDNHEGCAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N6O2/c1-16(2,3)27-15(26)24-7-5-13-12(10-24)14-17(18,19)6-4-11(8-21-23-20)9-25(14)22-13/h11H,4-10H2,1-3H3.
What are the key properties of tert-butyl 11-(azidomethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
tert-butyl 11-(azidomethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-(azidomethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is sourced from PubChem (CID 155341391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).