(3R,6R)-10-(oxolan-3-yl)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene

C20H25F3N6O2 — CID 170591789

IUPAC(3R,6R)-10-(oxolan-3-yl)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene
SMILESCC(C)c1nn(C2CCOC2)c2c1Nc1ncc(C(F)(F)F)c(n1)N[C@@H]1CC[C@H]1CO2
InChIInChI=1S/C20H25F3N6O2/c1-10(2)15-16-18(29(28-15)12-5-6-30-9-12)31-8-11-3-4-14(11)25-17-13(20(21,22)23)7-24-19(26-16)27-17/h7,10-12,14H,3-6,8-9H2,1-2H3,(H2,24,25,26,27)/t11-,12?,14+/m0/s1
InChIKeySKAPWNKODGUWHO-HFUMIRBISA-N
MW438.45 g/mol
LogP4.10
Rot. Bonds2

About (3R,6R)-10-(oxolan-3-yl)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene

(3R,6R)-10-(oxolan-3-yl)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene (PubChem CID 170591789) has the molecular formula C20H25F3N6O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is (3R,6R)-10-(oxolan-3-yl)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene.

Molecular Properties

Compound Name(3R,6R)-10-(oxolan-3-yl)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene
PubChem CID170591789
Molecular FormulaC20H25F3N6O2
Molecular Weight438.45 g/mol
Exact Mass438.20
IUPAC Name(3R,6R)-10-(oxolan-3-yl)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene
SMILESCC(C)c1nn(C2CCOC2)c2c1Nc1ncc(C(F)(F)F)c(n1)N[C@@H]1CC[C@H]1CO2
InChIInChI=1S/C20H25F3N6O2/c1-10(2)15-16-18(29(28-15)12-5-6-30-9-12)31-8-11-3-4-14(11)25-17-13(20(21,22)23)7-24-19(26-16)27-17/h7,10-12,14H,3-6,8-9H2,1-2H3,(H2,24,25,26,27)/t11-,12?,14+/m0/s1
InChIKeySKAPWNKODGUWHO-HFUMIRBISA-N
XLogP4.10
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,6R)-10-(oxolan-3-yl)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-10-(oxolan-3-yl)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene?
The IUPAC name of (3R,6R)-10-(oxolan-3-yl)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene (CID 170591789) is (3R,6R)-10-(oxolan-3-yl)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene.
What is the SMILES notation for (3R,6R)-10-(oxolan-3-yl)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene?
The canonical SMILES for (3R,6R)-10-(oxolan-3-yl)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene is CC(C)c1nn(C2CCOC2)c2c1Nc1ncc(C(F)(F)F)c(n1)N[C@@H]1CC[C@H]1CO2.
What is the InChIKey of (3R,6R)-10-(oxolan-3-yl)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene?
The InChIKey is SKAPWNKODGUWHO-HFUMIRBISA-N. The full InChI is InChI=1S/C20H25F3N6O2/c1-10(2)15-16-18(29(28-15)12-5-6-30-9-12)31-8-11-3-4-14(11)25-17-13(20(21,22)23)7-24-19(26-16)27-17/h7,10-12,14H,3-6,8-9H2,1-2H3,(H2,24,25,26,27)/t11-,12?,14+/m0/s1.
What are the key properties of (3R,6R)-10-(oxolan-3-yl)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene?
(3R,6R)-10-(oxolan-3-yl)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene has a molecular weight of 438.45 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-10-(oxolan-3-yl)-12-propan-2-yl-18-(trifluoromethyl)-8-oxa-2,10,11,14,16,19-hexazatetracyclo[13.3.1.03,6.09,13]nonadeca-1(19),9(13),11,15,17-pentaene is sourced from PubChem (CID 170591789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).