tert-butyl 14,14-difluoro-5-methyl-12-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

C18H25F2N3O2 — CID 155341327

IUPACtert-butyl 14,14-difluoro-5-methyl-12-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESC=C1CCn2nc3c(c2C(F)(F)C1)CN(C(=O)OC(C)(C)C)C(C)C3
InChIInChI=1S/C18H25F2N3O2/c1-11-6-7-23-15(18(19,20)9-11)13-10-22(12(2)8-14(13)21-23)16(24)25-17(3,4)5/h12H,1,6-10H2,2-5H3
InChIKeyLXBDUTCULWQLSJ-UHFFFAOYSA-N
MW353.41 g/mol
LogP4.01
Rot. Bonds

About tert-butyl 14,14-difluoro-5-methyl-12-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

tert-butyl 14,14-difluoro-5-methyl-12-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (PubChem CID 155341327) has the molecular formula C18H25F2N3O2 and a molecular weight of 353.41 g/mol. Its IUPAC name is tert-butyl 14,14-difluoro-5-methyl-12-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 14,14-difluoro-5-methyl-12-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
PubChem CID155341327
Molecular FormulaC18H25F2N3O2
Molecular Weight353.41 g/mol
Exact Mass353.19
IUPAC Nametert-butyl 14,14-difluoro-5-methyl-12-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESC=C1CCn2nc3c(c2C(F)(F)C1)CN(C(=O)OC(C)(C)C)C(C)C3
InChIInChI=1S/C18H25F2N3O2/c1-11-6-7-23-15(18(19,20)9-11)13-10-22(12(2)8-14(13)21-23)16(24)25-17(3,4)5/h12H,1,6-10H2,2-5H3
InChIKeyLXBDUTCULWQLSJ-UHFFFAOYSA-N
XLogP4.01
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 14,14-difluoro-5-methyl-12-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate with MolForge

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Related Compounds

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CID 21912773
tert-butyl 1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 69178130
tert-butyl 1-propan-2-yl-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 71204664
tert-butyl 1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 86604101
5-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-1-propan-2-yl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 90162139
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 2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate
CID 138671821
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 14,14-difluoro-5-methyl-12-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The IUPAC name of tert-butyl 14,14-difluoro-5-methyl-12-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (CID 155341327) is tert-butyl 14,14-difluoro-5-methyl-12-methylidene-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-5-methyl-12-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The canonical SMILES for tert-butyl 14,14-difluoro-5-methyl-12-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is C=C1CCn2nc3c(c2C(F)(F)C1)CN(C(=O)OC(C)(C)C)C(C)C3.
What is the InChIKey of tert-butyl 14,14-difluoro-5-methyl-12-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The InChIKey is LXBDUTCULWQLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N3O2/c1-11-6-7-23-15(18(19,20)9-11)13-10-22(12(2)8-14(13)21-23)16(24)25-17(3,4)5/h12H,1,6-10H2,2-5H3.
What are the key properties of tert-butyl 14,14-difluoro-5-methyl-12-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
tert-butyl 14,14-difluoro-5-methyl-12-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate has a molecular weight of 353.41 g/mol, XLogP of 4.01, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 14,14-difluoro-5-methyl-12-methylidene-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is sourced from PubChem (CID 155341327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).