13-(ethylamino)-8-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

C21H20F3N7O2 — CID 77271469

IUPAC13-(ethylamino)-8-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCCNc1ncc2c(n1)N1CCCC1CN(c1cccc(-c3nnc(C(F)(F)F)o3)c1)C2=O
InChIInChI=1S/C21H20F3N7O2/c1-2-25-20-26-10-15-16(27-20)30-8-4-7-14(30)11-31(18(15)32)13-6-3-5-12(9-13)17-28-29-19(33-17)21(22,23)24/h3,5-6,9-10,14H,2,4,7-8,11H2,1H3,(H,25,26,27)
InChIKeyHQWGYRSUHGIGIF-UHFFFAOYSA-N
MW459.43 g/mol
LogP3.61
Rot. Bonds4

About 13-(ethylamino)-8-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

13-(ethylamino)-8-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (PubChem CID 77271469) has the molecular formula C21H20F3N7O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is 13-(ethylamino)-8-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.

Molecular Properties

Compound Name13-(ethylamino)-8-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
PubChem CID77271469
Molecular FormulaC21H20F3N7O2
Molecular Weight459.43 g/mol
Exact Mass459.16
IUPAC Name13-(ethylamino)-8-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCCNc1ncc2c(n1)N1CCCC1CN(c1cccc(-c3nnc(C(F)(F)F)o3)c1)C2=O
InChIInChI=1S/C21H20F3N7O2/c1-2-25-20-26-10-15-16(27-20)30-8-4-7-14(30)11-31(18(15)32)13-6-3-5-12(9-13)17-28-29-19(33-17)21(22,23)24/h3,5-6,9-10,14H,2,4,7-8,11H2,1H3,(H,25,26,27)
InChIKeyHQWGYRSUHGIGIF-UHFFFAOYSA-N
XLogP3.61
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 13-(ethylamino)-8-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one with MolForge

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Related Compounds

N-(tert-butyl)-1-(1-(5-(5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl)pyridin-2-yl)piperidin-4-yl)-1H-imidazole-5-carboxamide
CID 134612039
US10590140, Example 100
CID 132088780
US10590140, Example 97
CID 132089169
US10590140, Example 107
CID 132089220
US10590140, Example 66
CID 132088904
(S)-4-isopropyl-3-(2-(((S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl)amino)pyrimidin-4-yl)oxazolidin-2-one
CID 86730271
(4S)-3-[2-[1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90347632
2-(4-methylphenyl)-5-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]-1,3,4-oxadiazole
CID 51137929
US10590140, Example 99
CID 132088730
US10590140, Example 29
CID 132089353
US10590140, Example 54
CID 132088941
US10590140, Example 441
CID 132089102

Frequently Asked Questions

What is the IUPAC name of 13-(ethylamino)-8-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The IUPAC name of 13-(ethylamino)-8-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (CID 77271469) is 13-(ethylamino)-8-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.
What is the SMILES notation for 13-(ethylamino)-8-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The canonical SMILES for 13-(ethylamino)-8-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is CCNc1ncc2c(n1)N1CCCC1CN(c1cccc(-c3nnc(C(F)(F)F)o3)c1)C2=O.
What is the InChIKey of 13-(ethylamino)-8-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The InChIKey is HQWGYRSUHGIGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O2/c1-2-25-20-26-10-15-16(27-20)30-8-4-7-14(30)11-31(18(15)32)13-6-3-5-12(9-13)17-28-29-19(33-17)21(22,23)24/h3,5-6,9-10,14H,2,4,7-8,11H2,1H3,(H,25,26,27).
What are the key properties of 13-(ethylamino)-8-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
13-(ethylamino)-8-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one has a molecular weight of 459.43 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(ethylamino)-8-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is sourced from PubChem (CID 77271469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).