1-[(3R,6R)-12-cyclopropyl-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-pentaen-10-yl]-2-methylpropan-2-ol

C20H25F3N6O2 — CID 170394882

IUPAC1-[(3R,6R)-12-cyclopropyl-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-pentaen-10-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1nc(C2CC2)c2c1OC[C@@H]1CC[C@H]1Nc1nc(ncc1C(F)(F)F)N2
InChIInChI=1S/C20H25F3N6O2/c1-19(2,30)9-29-17-15(14(28-29)10-3-4-10)26-18-24-7-12(20(21,22)23)16(27-18)25-13-6-5-11(13)8-31-17/h7,10-11,13,30H,3-6,8-9H2,1-2H3,(H2,24,25,26,27)/t11-,13+/m0/s1
InChIKeyDDSQCBZOFJLTQH-WCQYABFASA-N
MW438.45 g/mol
LogP3.67
Rot. Bonds3

About 1-[(3R,6R)-12-cyclopropyl-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-pentaen-10-yl]-2-methylpropan-2-ol

1-[(3R,6R)-12-cyclopropyl-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-pentaen-10-yl]-2-methylpropan-2-ol (PubChem CID 170394882) has the molecular formula C20H25F3N6O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is 1-[(3R,6R)-12-cyclopropyl-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-pentaen-10-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(3R,6R)-12-cyclopropyl-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-pentaen-10-yl]-2-methylpropan-2-ol
PubChem CID170394882
Molecular FormulaC20H25F3N6O2
Molecular Weight438.45 g/mol
Exact Mass438.20
IUPAC Name1-[(3R,6R)-12-cyclopropyl-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-pentaen-10-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1nc(C2CC2)c2c1OC[C@@H]1CC[C@H]1Nc1nc(ncc1C(F)(F)F)N2
InChIInChI=1S/C20H25F3N6O2/c1-19(2,30)9-29-17-15(14(28-29)10-3-4-10)26-18-24-7-12(20(21,22)23)16(27-18)25-13-6-5-11(13)8-31-17/h7,10-11,13,30H,3-6,8-9H2,1-2H3,(H2,24,25,26,27)/t11-,13+/m0/s1
InChIKeyDDSQCBZOFJLTQH-WCQYABFASA-N
XLogP3.67
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(3R,6R)-12-cyclopropyl-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-pentaen-10-yl]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,6R)-12-cyclopropyl-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-pentaen-10-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[(3R,6R)-12-cyclopropyl-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-pentaen-10-yl]-2-methylpropan-2-ol (CID 170394882) is 1-[(3R,6R)-12-cyclopropyl-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-pentaen-10-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(3R,6R)-12-cyclopropyl-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-pentaen-10-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[(3R,6R)-12-cyclopropyl-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-pentaen-10-yl]-2-methylpropan-2-ol is CC(C)(O)Cn1nc(C2CC2)c2c1OC[C@@H]1CC[C@H]1Nc1nc(ncc1C(F)(F)F)N2.
What is the InChIKey of 1-[(3R,6R)-12-cyclopropyl-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-pentaen-10-yl]-2-methylpropan-2-ol?
The InChIKey is DDSQCBZOFJLTQH-WCQYABFASA-N. The full InChI is InChI=1S/C20H25F3N6O2/c1-19(2,30)9-29-17-15(14(28-29)10-3-4-10)26-18-24-7-12(20(21,22)23)16(27-18)25-13-6-5-11(13)8-31-17/h7,10-11,13,30H,3-6,8-9H2,1-2H3,(H2,24,25,26,27)/t11-,13+/m0/s1.
What are the key properties of 1-[(3R,6R)-12-cyclopropyl-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-pentaen-10-yl]-2-methylpropan-2-ol?
1-[(3R,6R)-12-cyclopropyl-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-pentaen-10-yl]-2-methylpropan-2-ol has a molecular weight of 438.45 g/mol, XLogP of 3.67, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,6R)-12-cyclopropyl-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-pentaen-10-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 170394882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).