(6R)-17-(methylamino)-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-12,4'-oxane]-6-ol

C21H25F6N5O3 — CID 163376759

IUPAC(6R)-17-(methylamino)-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-12,4'-oxane]-6-ol
SMILESCNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](O)(C(F)(F)F)CCCCCC1(CCOCC1)N2
InChIInChI=1S/C21H25F6N5O3/c1-28-13-11-12(20(22,23)24)15-29-14(13)16-31-32-17(35-16)19(33,21(25,26)27)6-4-2-3-5-18(30-15)7-9-34-10-8-18/h11,28,33H,2-10H2,1H3,(H,29,30)/t19-/m1/s1
InChIKeyBDJQNOPBWOEEPY-LJQANCHMSA-N
MW509.45 g/mol
LogP4.87
Rot. Bonds1

About (6R)-17-(methylamino)-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-12,4'-oxane]-6-ol

(6R)-17-(methylamino)-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-12,4'-oxane]-6-ol (PubChem CID 163376759) has the molecular formula C21H25F6N5O3 and a molecular weight of 509.45 g/mol. Its IUPAC name is (6R)-17-(methylamino)-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-12,4'-oxane]-6-ol.

Molecular Properties

Compound Name(6R)-17-(methylamino)-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-12,4'-oxane]-6-ol
PubChem CID163376759
Molecular FormulaC21H25F6N5O3
Molecular Weight509.45 g/mol
Exact Mass509.19
IUPAC Name(6R)-17-(methylamino)-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-12,4'-oxane]-6-ol
SMILESCNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](O)(C(F)(F)F)CCCCCC1(CCOCC1)N2
InChIInChI=1S/C21H25F6N5O3/c1-28-13-11-12(20(22,23)24)15-29-14(13)16-31-32-17(35-16)19(33,21(25,26)27)6-4-2-3-5-18(30-15)7-9-34-10-8-18/h11,28,33H,2-10H2,1H3,(H,29,30)/t19-/m1/s1
InChIKeyBDJQNOPBWOEEPY-LJQANCHMSA-N
XLogP4.87
TPSA105.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.45
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (6R)-17-(methylamino)-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-12,4'-oxane]-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-17-(methylamino)-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-12,4'-oxane]-6-ol?
The IUPAC name of (6R)-17-(methylamino)-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-12,4'-oxane]-6-ol (CID 163376759) is (6R)-17-(methylamino)-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-12,4'-oxane]-6-ol.
What is the SMILES notation for (6R)-17-(methylamino)-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-12,4'-oxane]-6-ol?
The canonical SMILES for (6R)-17-(methylamino)-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-12,4'-oxane]-6-ol is CNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](O)(C(F)(F)F)CCCCCC1(CCOCC1)N2.
What is the InChIKey of (6R)-17-(methylamino)-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-12,4'-oxane]-6-ol?
The InChIKey is BDJQNOPBWOEEPY-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25F6N5O3/c1-28-13-11-12(20(22,23)24)15-29-14(13)16-31-32-17(35-16)19(33,21(25,26)27)6-4-2-3-5-18(30-15)7-9-34-10-8-18/h11,28,33H,2-10H2,1H3,(H,29,30)/t19-/m1/s1.
What are the key properties of (6R)-17-(methylamino)-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-12,4'-oxane]-6-ol?
(6R)-17-(methylamino)-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-12,4'-oxane]-6-ol has a molecular weight of 509.45 g/mol, XLogP of 4.87, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-17-(methylamino)-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-12,4'-oxane]-6-ol is sourced from PubChem (CID 163376759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).