tert-butyl 4-[(3,4-difluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-diene-11-carboxylate

C21H24F2N4O4 — CID 130226972

IUPACtert-butyl 4-[(3,4-difluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-diene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3cc(OCc4ccc(F)c(F)c4)nc(=O)n3CC2C1
InChIInChI=1S/C21H24F2N4O4/c1-21(2,3)31-20(29)25-6-7-26-14(10-25)11-27-18(26)9-17(24-19(27)28)30-12-13-4-5-15(22)16(23)8-13/h4-5,8-9,14H,6-7,10-12H2,1-3H3
InChIKeyJEFRHEYWGSLDOF-UHFFFAOYSA-N
MW434.44 g/mol
LogP2.54
Rot. Bonds3

About tert-butyl 4-[(3,4-difluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-diene-11-carboxylate

tert-butyl 4-[(3,4-difluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-diene-11-carboxylate (PubChem CID 130226972) has the molecular formula C21H24F2N4O4 and a molecular weight of 434.44 g/mol. Its IUPAC name is tert-butyl 4-[(3,4-difluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-diene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3,4-difluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-diene-11-carboxylate
PubChem CID130226972
Molecular FormulaC21H24F2N4O4
Molecular Weight434.44 g/mol
Exact Mass434.18
IUPAC Nametert-butyl 4-[(3,4-difluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-diene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3cc(OCc4ccc(F)c(F)c4)nc(=O)n3CC2C1
InChIInChI=1S/C21H24F2N4O4/c1-21(2,3)31-20(29)25-6-7-26-14(10-25)11-27-18(26)9-17(24-19(27)28)30-12-13-4-5-15(22)16(23)8-13/h4-5,8-9,14H,6-7,10-12H2,1-3H3
InChIKeyJEFRHEYWGSLDOF-UHFFFAOYSA-N
XLogP2.54
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[(3,4-difluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-diene-11-carboxylate with MolForge

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Related Compounds

4-[(3,4-difluorophenyl)methoxy]-11-[2-(dimethylamino)acetyl]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130227450
tert-butyl N-[2-[4-[(3-cyano-4-fluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]carbamate
CID 140798608
4-[(3,4-difluorophenyl)methoxy]-11-methylsulfonyl-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130232691
5-[[11-(cyclobutanecarbonyl)-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl]oxymethyl]-2-fluorobenzonitrile
CID 130233334
(2S)-7-[(3,4-difluorophenyl)methoxy]-1,2-dimethyl-2,3-dihydroimidazo[1,2-c]pyrimidin-5-one
CID 86728343
4-[(3,4-difluorophenyl)methoxy]-12-[3-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-1,5,7-triazatricyclo[7.5.0.02,7]tetradeca-2,4-dien-6-one
CID 145002834
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130226951
4-[(3-bromo-4-fluorophenyl)methoxy]-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130232661
4-[(4-fluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid
CID 130226992
tert-butyl 7-[[3-cyano-4-(3,4-difluorophenoxy)phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate
CID 90233851
5-[(6,11-dioxo-11λ4-thia-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-fluorobenzonitrile
CID 130233339
2-fluoro-5-[(6-oxo-11-thia-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile
CID 130232693

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3,4-difluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-diene-11-carboxylate?
The IUPAC name of tert-butyl 4-[(3,4-difluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-diene-11-carboxylate (CID 130226972) is tert-butyl 4-[(3,4-difluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-diene-11-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3,4-difluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-diene-11-carboxylate?
The canonical SMILES for tert-butyl 4-[(3,4-difluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-diene-11-carboxylate is CC(C)(C)OC(=O)N1CCN2c3cc(OCc4ccc(F)c(F)c4)nc(=O)n3CC2C1.
What is the InChIKey of tert-butyl 4-[(3,4-difluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-diene-11-carboxylate?
The InChIKey is JEFRHEYWGSLDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O4/c1-21(2,3)31-20(29)25-6-7-26-14(10-25)11-27-18(26)9-17(24-19(27)28)30-12-13-4-5-15(22)16(23)8-13/h4-5,8-9,14H,6-7,10-12H2,1-3H3.
What are the key properties of tert-butyl 4-[(3,4-difluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-diene-11-carboxylate?
tert-butyl 4-[(3,4-difluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-diene-11-carboxylate has a molecular weight of 434.44 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3,4-difluorophenyl)methoxy]-6-oxo-1,5,7,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4-diene-11-carboxylate is sourced from PubChem (CID 130226972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).