tert-butyl 7-[4-(methylcarbamoyl)phenyl]-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate

C30H30F3N5O5 — CID 155445739

IUPACtert-butyl 7-[4-(methylcarbamoyl)phenyl]-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccc(OC(F)(F)F)cc5)c24)CN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C30H30F3N5O5/c1-29(2,3)43-28(41)36-14-13-23-24(17-36)38-26(37(27(23)40)21-9-7-19(8-10-21)25(39)34-4)20(16-35-38)15-18-5-11-22(12-6-18)42-30(31,32)33/h5-12,16H,13-15,17H2,1-4H3,(H,34,39)
InChIKeyTVRJRJIHTVKMIH-UHFFFAOYSA-N
MW597.59 g/mol
LogP4.63
Rot. Bonds5

About tert-butyl 7-[4-(methylcarbamoyl)phenyl]-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate

tert-butyl 7-[4-(methylcarbamoyl)phenyl]-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate (PubChem CID 155445739) has the molecular formula C30H30F3N5O5 and a molecular weight of 597.59 g/mol. Its IUPAC name is tert-butyl 7-[4-(methylcarbamoyl)phenyl]-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[4-(methylcarbamoyl)phenyl]-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate
PubChem CID155445739
Molecular FormulaC30H30F3N5O5
Molecular Weight597.59 g/mol
Exact Mass597.22
IUPAC Nametert-butyl 7-[4-(methylcarbamoyl)phenyl]-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccc(OC(F)(F)F)cc5)c24)CN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C30H30F3N5O5/c1-29(2,3)43-28(41)36-14-13-23-24(17-36)38-26(37(27(23)40)21-9-7-19(8-10-21)25(39)34-4)20(16-35-38)15-18-5-11-22(12-6-18)42-30(31,32)33/h5-12,16H,13-15,17H2,1-4H3,(H,34,39)
InChIKeyTVRJRJIHTVKMIH-UHFFFAOYSA-N
XLogP4.63
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.59
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-(methylcarbamoyl)phenyl]-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate?
The IUPAC name of tert-butyl 7-[4-(methylcarbamoyl)phenyl]-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate (CID 155445739) is tert-butyl 7-[4-(methylcarbamoyl)phenyl]-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate.
What is the SMILES notation for tert-butyl 7-[4-(methylcarbamoyl)phenyl]-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate?
The canonical SMILES for tert-butyl 7-[4-(methylcarbamoyl)phenyl]-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate is CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccc(OC(F)(F)F)cc5)c24)CN(C(=O)OC(C)(C)C)CC3)cc1.
What is the InChIKey of tert-butyl 7-[4-(methylcarbamoyl)phenyl]-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate?
The InChIKey is TVRJRJIHTVKMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O5/c1-29(2,3)43-28(41)36-14-13-23-24(17-36)38-26(37(27(23)40)21-9-7-19(8-10-21)25(39)34-4)20(16-35-38)15-18-5-11-22(12-6-18)42-30(31,32)33/h5-12,16H,13-15,17H2,1-4H3,(H,34,39).
What are the key properties of tert-butyl 7-[4-(methylcarbamoyl)phenyl]-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate?
tert-butyl 7-[4-(methylcarbamoyl)phenyl]-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate has a molecular weight of 597.59 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[4-(methylcarbamoyl)phenyl]-8-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate is sourced from PubChem (CID 155445739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).