tert-butyl 11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

C16H22F2N4O3 — CID 146625416

IUPACtert-butyl 11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESCN1CC(F)(F)Cn2nc3c(c2C1=O)CN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C16H22F2N4O3/c1-15(2,3)25-14(24)21-6-5-11-10(7-21)12-13(23)20(4)8-16(17,18)9-22(12)19-11/h5-9H2,1-4H3
InChIKeyNCUKSUQMAWSYGM-UHFFFAOYSA-N
MW356.37 g/mol
LogP1.90
Rot. Bonds

About tert-butyl 11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate

tert-butyl 11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (PubChem CID 146625416) has the molecular formula C16H22F2N4O3 and a molecular weight of 356.37 g/mol. Its IUPAC name is tert-butyl 11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
PubChem CID146625416
Molecular FormulaC16H22F2N4O3
Molecular Weight356.37 g/mol
Exact Mass356.17
IUPAC Nametert-butyl 11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESCN1CC(F)(F)Cn2nc3c(c2C1=O)CN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C16H22F2N4O3/c1-15(2,3)25-14(24)21-6-5-11-10(7-21)12-13(23)20(4)8-16(17,18)9-22(12)19-11/h5-9H2,1-4H3
InChIKeyNCUKSUQMAWSYGM-UHFFFAOYSA-N
XLogP1.90
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate with MolForge

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Related Compounds

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tert-butyl 3-formyl-1-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylate
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tert-butyl 3-formyl-2-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
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1,9-dimethyl-4-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
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N,N-dimethyl-1-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 118759603
13-Methyl-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-trien-14-one
CID 141725199
tert-butyl (5R)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylate
CID 141725206
tert-butyl (5R)-5,13-dimethyl-14-oxo-11-(2,2,2-trifluoroethoxymethyl)-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 141725209
tert-butyl (5R)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 141725266
Tert-butyl 11-[2,2-difluoroethyl(methyl)carbamoyl]-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 141725328
Tert-butyl 13-methyl-14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylate
CID 141725370
tert-butyl (5R,11S)-11-(2,2-difluoroethoxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 141751224

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The IUPAC name of tert-butyl 11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (CID 146625416) is tert-butyl 11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate.
What is the SMILES notation for tert-butyl 11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The canonical SMILES for tert-butyl 11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is CN1CC(F)(F)Cn2nc3c(c2C1=O)CN(C(=O)OC(C)(C)C)CC3.
What is the InChIKey of tert-butyl 11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The InChIKey is NCUKSUQMAWSYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N4O3/c1-15(2,3)25-14(24)21-6-5-11-10(7-21)12-13(23)20(4)8-16(17,18)9-22(12)19-11/h5-9H2,1-4H3.
What are the key properties of tert-butyl 11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
tert-butyl 11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate has a molecular weight of 356.37 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11,11-difluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is sourced from PubChem (CID 146625416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).