(7R)-7-methyl-15-(trifluoromethyl)-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

C19H17F3N6O2 — CID 146396217

IUPAC(7R)-7-methyl-15-(trifluoromethyl)-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESC[C@@H]1CCCOc2ncc(C(F)(F)F)cc2C(=O)Nc2cccc(n2)-c2nncn21
InChIInChI=1S/C19H17F3N6O2/c1-11-4-3-7-30-18-13(8-12(9-23-18)19(20,21)22)17(29)26-15-6-2-5-14(25-15)16-27-24-10-28(11)16/h2,5-6,8-11H,3-4,7H2,1H3,(H,25,26,29)/t11-/m1/s1
InChIKeyDTKYZWAVVKLSDH-LLVKDONJSA-N
MW418.38 g/mol
LogP3.74
Rot. Bonds

About (7R)-7-methyl-15-(trifluoromethyl)-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

(7R)-7-methyl-15-(trifluoromethyl)-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (PubChem CID 146396217) has the molecular formula C19H17F3N6O2 and a molecular weight of 418.38 g/mol. Its IUPAC name is (7R)-7-methyl-15-(trifluoromethyl)-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

Molecular Properties

Compound Name(7R)-7-methyl-15-(trifluoromethyl)-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
PubChem CID146396217
Molecular FormulaC19H17F3N6O2
Molecular Weight418.38 g/mol
Exact Mass418.14
IUPAC Name(7R)-7-methyl-15-(trifluoromethyl)-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESC[C@@H]1CCCOc2ncc(C(F)(F)F)cc2C(=O)Nc2cccc(n2)-c2nncn21
InChIInChI=1S/C19H17F3N6O2/c1-11-4-3-7-30-18-13(8-12(9-23-18)19(20,21)22)17(29)26-15-6-2-5-14(25-15)16-27-24-10-28(11)16/h2,5-6,8-11H,3-4,7H2,1H3,(H,25,26,29)/t11-/m1/s1
InChIKeyDTKYZWAVVKLSDH-LLVKDONJSA-N
XLogP3.74
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7R)-7-methyl-15-(trifluoromethyl)-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-15-(trifluoromethyl)-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The IUPAC name of (7R)-7-methyl-15-(trifluoromethyl)-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (CID 146396217) is (7R)-7-methyl-15-(trifluoromethyl)-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.
What is the SMILES notation for (7R)-7-methyl-15-(trifluoromethyl)-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The canonical SMILES for (7R)-7-methyl-15-(trifluoromethyl)-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is C[C@@H]1CCCOc2ncc(C(F)(F)F)cc2C(=O)Nc2cccc(n2)-c2nncn21.
What is the InChIKey of (7R)-7-methyl-15-(trifluoromethyl)-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The InChIKey is DTKYZWAVVKLSDH-LLVKDONJSA-N. The full InChI is InChI=1S/C19H17F3N6O2/c1-11-4-3-7-30-18-13(8-12(9-23-18)19(20,21)22)17(29)26-15-6-2-5-14(25-15)16-27-24-10-28(11)16/h2,5-6,8-11H,3-4,7H2,1H3,(H,25,26,29)/t11-/m1/s1.
What are the key properties of (7R)-7-methyl-15-(trifluoromethyl)-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
(7R)-7-methyl-15-(trifluoromethyl)-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one has a molecular weight of 418.38 g/mol, XLogP of 3.74, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-15-(trifluoromethyl)-11-oxa-3,4,6,13,19,24-hexazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is sourced from PubChem (CID 146396217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).