(6R)-17-amino-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-12,1'-cyclohexane]-6-ol

C21H25F6N5O2 — CID 163376822

IUPAC(6R)-17-amino-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-12,1'-cyclohexane]-6-ol
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](O)(C(F)(F)F)CCCCCC1(CCCCC1)N2
InChIInChI=1S/C21H25F6N5O2/c22-20(23,24)12-11-13(28)14-16-31-32-17(34-16)19(33,21(25,26)27)10-6-2-5-9-18(30-15(12)29-14)7-3-1-4-8-18/h11,33H,1-10,28H2,(H,29,30)/t19-/m1/s1
InChIKeyXBYXLIYGQNEWLF-LJQANCHMSA-N
MW493.45 g/mol
LogP5.56
Rot. Bonds

About (6R)-17-amino-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-12,1'-cyclohexane]-6-ol

(6R)-17-amino-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-12,1'-cyclohexane]-6-ol (PubChem CID 163376822) has the molecular formula C21H25F6N5O2 and a molecular weight of 493.45 g/mol. Its IUPAC name is (6R)-17-amino-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-12,1'-cyclohexane]-6-ol.

Molecular Properties

Compound Name(6R)-17-amino-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-12,1'-cyclohexane]-6-ol
PubChem CID163376822
Molecular FormulaC21H25F6N5O2
Molecular Weight493.45 g/mol
Exact Mass493.19
IUPAC Name(6R)-17-amino-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-12,1'-cyclohexane]-6-ol
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](O)(C(F)(F)F)CCCCCC1(CCCCC1)N2
InChIInChI=1S/C21H25F6N5O2/c22-20(23,24)12-11-13(28)14-16-31-32-17(34-16)19(33,21(25,26)27)10-6-2-5-9-18(30-15(12)29-14)7-3-1-4-8-18/h11,33H,1-10,28H2,(H,29,30)/t19-/m1/s1
InChIKeyXBYXLIYGQNEWLF-LJQANCHMSA-N
XLogP5.56
TPSA110.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.45
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (6R)-17-amino-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-12,1'-cyclohexane]-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-17-amino-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-12,1'-cyclohexane]-6-ol?
The IUPAC name of (6R)-17-amino-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-12,1'-cyclohexane]-6-ol (CID 163376822) is (6R)-17-amino-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-12,1'-cyclohexane]-6-ol.
What is the SMILES notation for (6R)-17-amino-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-12,1'-cyclohexane]-6-ol?
The canonical SMILES for (6R)-17-amino-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-12,1'-cyclohexane]-6-ol is Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](O)(C(F)(F)F)CCCCCC1(CCCCC1)N2.
What is the InChIKey of (6R)-17-amino-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-12,1'-cyclohexane]-6-ol?
The InChIKey is XBYXLIYGQNEWLF-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25F6N5O2/c22-20(23,24)12-11-13(28)14-16-31-32-17(34-16)19(33,21(25,26)27)10-6-2-5-9-18(30-15(12)29-14)7-3-1-4-8-18/h11,33H,1-10,28H2,(H,29,30)/t19-/m1/s1.
What are the key properties of (6R)-17-amino-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-12,1'-cyclohexane]-6-ol?
(6R)-17-amino-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-12,1'-cyclohexane]-6-ol has a molecular weight of 493.45 g/mol, XLogP of 5.56, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-17-amino-6,15-bis(trifluoromethyl)spiro[19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-12,1'-cyclohexane]-6-ol is sourced from PubChem (CID 163376822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).