17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-8,19-dioxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol

C17H19F6N5O3 — CID 163376927

IUPAC17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-8,19-dioxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
SMILESCC1(C)CCCOCC(O)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2N)N1
InChIInChI=1S/C17H19F6N5O3/c1-14(2)4-3-5-30-7-15(29,17(21,22)23)13-28-27-12(31-13)10-9(24)6-8(16(18,19)20)11(25-10)26-14/h6,29H,3-5,7,24H2,1-2H3,(H,25,26)
InChIKeyBMUFCWLQUUJIJE-UHFFFAOYSA-N
MW455.36 g/mol
LogP3.48
Rot. Bonds

About 17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-8,19-dioxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol

17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-8,19-dioxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol (PubChem CID 163376927) has the molecular formula C17H19F6N5O3 and a molecular weight of 455.36 g/mol. Its IUPAC name is 17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-8,19-dioxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol.

Molecular Properties

Compound Name17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-8,19-dioxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
PubChem CID163376927
Molecular FormulaC17H19F6N5O3
Molecular Weight455.36 g/mol
Exact Mass455.14
IUPAC Name17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-8,19-dioxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
SMILESCC1(C)CCCOCC(O)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2N)N1
InChIInChI=1S/C17H19F6N5O3/c1-14(2)4-3-5-30-7-15(29,17(21,22)23)13-28-27-12(31-13)10-9(24)6-8(16(18,19)20)11(25-10)26-14/h6,29H,3-5,7,24H2,1-2H3,(H,25,26)
InChIKeyBMUFCWLQUUJIJE-UHFFFAOYSA-N
XLogP3.48
TPSA119.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-8,19-dioxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol with MolForge

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Related Compounds

(6R,8S)-17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-6,8-diol
CID 163376766
12,12-dimethyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol
CID 169233356
(12S)-20-amino-6,18-bis(trifluoromethyl)-10,22-dioxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-6-ol
CID 163376960
17-amino-10-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol;propane
CID 162726698
17-amino-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-6,13-diol
CID 169137202
17-amino-13-oxo-6,15-bis(trifluoromethyl)-19-oxa-13λ4-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
CID 162726653
17-amino-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaene-6,11-diol
CID 162726675
CID 162726841
CID 162726841
21-amino-6,19-bis(trifluoromethyl)-23-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,12,14,16,18(22),19-octaen-6-ol
CID 169137402
17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one;1-ethyl-4-fluorobenzene
CID 169137108
17-amino-6,13-dimethyl-15-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
CID 163376947
(6R,12R)-17-amino-6-hydroxy-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-9-one;hydrochloride
CID 163559738

Frequently Asked Questions

What is the IUPAC name of 17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-8,19-dioxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol?
The IUPAC name of 17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-8,19-dioxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol (CID 163376927) is 17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-8,19-dioxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol.
What is the SMILES notation for 17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-8,19-dioxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol?
The canonical SMILES for 17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-8,19-dioxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol is CC1(C)CCCOCC(O)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2N)N1.
What is the InChIKey of 17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-8,19-dioxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol?
The InChIKey is BMUFCWLQUUJIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F6N5O3/c1-14(2)4-3-5-30-7-15(29,17(21,22)23)13-28-27-12(31-13)10-9(24)6-8(16(18,19)20)11(25-10)26-14/h6,29H,3-5,7,24H2,1-2H3,(H,25,26).
What are the key properties of 17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-8,19-dioxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol?
17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-8,19-dioxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol has a molecular weight of 455.36 g/mol, XLogP of 3.48, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-amino-12,12-dimethyl-6,15-bis(trifluoromethyl)-8,19-dioxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol is sourced from PubChem (CID 163376927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).