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

C22H23F2N7O3 — CID 87367312

IUPAC3-(2,2-difluoroethyl)-5-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one
SMILESCCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc(-c3nn(CC(F)F)c(=O)o3)c1)C2=O
InChIInChI=1S/C22H23F2N7O3/c1-2-25-21-26-10-16-18(27-21)29-8-4-7-15(29)11-30(20(16)32)14-6-3-5-13(9-14)19-28-31(12-17(23)24)22(33)34-19/h3,5-6,9-10,15,17H,2,4,7-8,11-12H2,1H3,(H,25,26,27)/t15-/m0/s1
InChIKeyKHEONUVLKGZGSG-HNNXBMFYSA-N
MW471.47 g/mol
LogP2.62
Rot. Bonds6

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

3-(2,2-difluoroethyl)-5-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one (PubChem CID 87367312) has the molecular formula C22H23F2N7O3 and a molecular weight of 471.47 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-5-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-5-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one
PubChem CID87367312
Molecular FormulaC22H23F2N7O3
Molecular Weight471.47 g/mol
Exact Mass471.18
IUPAC Name3-(2,2-difluoroethyl)-5-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one
SMILESCCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc(-c3nn(CC(F)F)c(=O)o3)c1)C2=O
InChIInChI=1S/C22H23F2N7O3/c1-2-25-21-26-10-16-18(27-21)29-8-4-7-15(29)11-30(20(16)32)14-6-3-5-13(9-14)19-28-31(12-17(23)24)22(33)34-19/h3,5-6,9-10,15,17H,2,4,7-8,11-12H2,1H3,(H,25,26,27)/t15-/m0/s1
InChIKeyKHEONUVLKGZGSG-HNNXBMFYSA-N
XLogP2.62
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-5-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-(2,2-difluoroethyl)-5-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one (CID 87367312) is 3-(2,2-difluoroethyl)-5-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-(2,2-difluoroethyl)-5-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-(2,2-difluoroethyl)-5-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one is CCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc(-c3nn(CC(F)F)c(=O)o3)c1)C2=O.
What is the InChIKey of 3-(2,2-difluoroethyl)-5-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one?
The InChIKey is KHEONUVLKGZGSG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23F2N7O3/c1-2-25-21-26-10-16-18(27-21)29-8-4-7-15(29)11-30(20(16)32)14-6-3-5-13(9-14)19-28-31(12-17(23)24)22(33)34-19/h3,5-6,9-10,15,17H,2,4,7-8,11-12H2,1H3,(H,25,26,27)/t15-/m0/s1.
What are the key properties of 3-(2,2-difluoroethyl)-5-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one?
3-(2,2-difluoroethyl)-5-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one has a molecular weight of 471.47 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-5-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 87367312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).