benzyl (10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate

C19H17F3N4O3 — CID 166082658

IUPACbenzyl (10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
SMILESO=C1Nc2cc(C(F)(F)F)cnc2N2CCN(C(=O)OCc3ccccc3)C[C@H]12
InChIInChI=1S/C19H17F3N4O3/c20-19(21,22)13-8-14-16(23-9-13)26-7-6-25(10-15(26)17(27)24-14)18(28)29-11-12-4-2-1-3-5-12/h1-5,8-9,15H,6-7,10-11H2,(H,24,27)/t15-/m1/s1
InChIKeyXNUKOYXXJFUPCD-OAHLLOKOSA-N
MW406.36 g/mol
LogP2.88
Rot. Bonds2

About benzyl (10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate

benzyl (10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate (PubChem CID 166082658) has the molecular formula C19H17F3N4O3 and a molecular weight of 406.36 g/mol. Its IUPAC name is benzyl (10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate.

Molecular Properties

Compound Namebenzyl (10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
PubChem CID166082658
Molecular FormulaC19H17F3N4O3
Molecular Weight406.36 g/mol
Exact Mass406.13
IUPAC Namebenzyl (10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
SMILESO=C1Nc2cc(C(F)(F)F)cnc2N2CCN(C(=O)OCc3ccccc3)C[C@H]12
InChIInChI=1S/C19H17F3N4O3/c20-19(21,22)13-8-14-16(23-9-13)26-7-6-25(10-15(26)17(27)24-14)18(28)29-11-12-4-2-1-3-5-12/h1-5,8-9,15H,6-7,10-11H2,(H,24,27)/t15-/m1/s1
InChIKeyXNUKOYXXJFUPCD-OAHLLOKOSA-N
XLogP2.88
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate with MolForge

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Related Compounds

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CID 56856547
benzyl (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56858955
benzyl (7R,9aR)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 126460691
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benzyl 3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate
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tert-butyl (10R)-8-ethyl-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
CID 166082675
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
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Frequently Asked Questions

What is the IUPAC name of benzyl (10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate?
The IUPAC name of benzyl (10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate (CID 166082658) is benzyl (10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate.
What is the SMILES notation for benzyl (10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate?
The canonical SMILES for benzyl (10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate is O=C1Nc2cc(C(F)(F)F)cnc2N2CCN(C(=O)OCc3ccccc3)C[C@H]12.
What is the InChIKey of benzyl (10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate?
The InChIKey is XNUKOYXXJFUPCD-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H17F3N4O3/c20-19(21,22)13-8-14-16(23-9-13)26-7-6-25(10-15(26)17(27)24-14)18(28)29-11-12-4-2-1-3-5-12/h1-5,8-9,15H,6-7,10-11H2,(H,24,27)/t15-/m1/s1.
What are the key properties of benzyl (10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate?
benzyl (10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate has a molecular weight of 406.36 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate is sourced from PubChem (CID 166082658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).