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

C16H23FN4O3 — CID 146625511

IUPACtert-butyl 11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESCN1CC(F)Cn2nc3c(c2C1=O)CN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C16H23FN4O3/c1-16(2,3)24-15(23)20-6-5-12-11(9-20)13-14(22)19(4)7-10(17)8-21(13)18-12/h10H,5-9H2,1-4H3
InChIKeyBSBZBPHZEBYADH-UHFFFAOYSA-N
MW338.38 g/mol
LogP1.60
Rot. Bonds

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

tert-butyl 11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (PubChem CID 146625511) has the molecular formula C16H23FN4O3 and a molecular weight of 338.38 g/mol. Its IUPAC name is tert-butyl 11-fluoro-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-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
PubChem CID146625511
Molecular FormulaC16H23FN4O3
Molecular Weight338.38 g/mol
Exact Mass338.18
IUPAC Nametert-butyl 11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
SMILESCN1CC(F)Cn2nc3c(c2C1=O)CN(C(=O)OC(C)(C)C)CC3
InChIInChI=1S/C16H23FN4O3/c1-16(2,3)24-15(23)20-6-5-12-11(9-20)13-14(22)19(4)7-10(17)8-21(13)18-12/h10H,5-9H2,1-4H3
InChIKeyBSBZBPHZEBYADH-UHFFFAOYSA-N
XLogP1.60
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 11-fluoro-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

US11802131, Example 71
CID 150729569
tert-butyl 3-formyl-1-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 25220753
tert-butyl 3-formyl-2-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 83866814
9-methyl-3-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-3,9-diazaspiro[5.6]dodecane
CID 56740442
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
CID 72887277
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
(5R)-11-fluoro-11-(hydroxymethyl)-5,13-dimethyl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one
CID 141751211
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-fluoro-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-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate (CID 146625511) is tert-butyl 11-fluoro-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-fluoro-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-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate is CN1CC(F)Cn2nc3c(c2C1=O)CN(C(=O)OC(C)(C)C)CC3.
What is the InChIKey of tert-butyl 11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
The InChIKey is BSBZBPHZEBYADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O3/c1-16(2,3)24-15(23)20-6-5-12-11(9-20)13-14(22)19(4)7-10(17)8-21(13)18-12/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 11-fluoro-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate?
tert-butyl 11-fluoro-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 338.38 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-fluoro-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 146625511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).