(6R,12R)-17-amino-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol

C18H19F6N3O3 — CID 170390116

IUPAC(6R,12R)-17-amino-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol
SMILESC[C@@H]1CCCCC[C@](O)(C(F)(F)F)c2nnc(o2)-c2cc(c(C(F)(F)F)cc2N)O1
InChIInChI=1S/C18H19F6N3O3/c1-9-5-3-2-4-6-16(28,18(22,23)24)15-27-26-14(30-15)10-7-13(29-9)11(8-12(10)25)17(19,20)21/h7-9,28H,2-6,25H2,1H3/t9-,16-/m1/s1
InChIKeyAQFBWIBDOSVWFZ-JDNHERCYSA-N
MW439.36 g/mol
LogP4.82
Rot. Bonds

About (6R,12R)-17-amino-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol

(6R,12R)-17-amino-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol (PubChem CID 170390116) has the molecular formula C18H19F6N3O3 and a molecular weight of 439.36 g/mol. Its IUPAC name is (6R,12R)-17-amino-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol.

Molecular Properties

Compound Name(6R,12R)-17-amino-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol
PubChem CID170390116
Molecular FormulaC18H19F6N3O3
Molecular Weight439.36 g/mol
Exact Mass439.13
IUPAC Name(6R,12R)-17-amino-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol
SMILESC[C@@H]1CCCCC[C@](O)(C(F)(F)F)c2nnc(o2)-c2cc(c(C(F)(F)F)cc2N)O1
InChIInChI=1S/C18H19F6N3O3/c1-9-5-3-2-4-6-16(28,18(22,23)24)15-27-26-14(30-15)10-7-13(29-9)11(8-12(10)25)17(19,20)21/h7-9,28H,2-6,25H2,1H3/t9-,16-/m1/s1
InChIKeyAQFBWIBDOSVWFZ-JDNHERCYSA-N
XLogP4.82
TPSA94.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (6R,12R)-17-amino-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R,12R)-17-(hydroxymethyl)-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol
CID 162772606
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
(6R)-17-(ethylamino)-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-6-ol
CID 166966971
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
(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
CID 162726841
CID 162726841
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
(6R)-17-amino-12-benzyl-6,15-bis(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 163377299
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
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
(6R)-17-amino-12-(4-tert-butylcyclohexyl)-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
CID 169137046
(6R)-17-amino-12-[3-(4-fluorophenyl)propyl]-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
CID 166966977

Frequently Asked Questions

What is the IUPAC name of (6R,12R)-17-amino-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol?
The IUPAC name of (6R,12R)-17-amino-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol (CID 170390116) is (6R,12R)-17-amino-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol.
What is the SMILES notation for (6R,12R)-17-amino-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol?
The canonical SMILES for (6R,12R)-17-amino-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol is C[C@@H]1CCCCC[C@](O)(C(F)(F)F)c2nnc(o2)-c2cc(c(C(F)(F)F)cc2N)O1.
What is the InChIKey of (6R,12R)-17-amino-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol?
The InChIKey is AQFBWIBDOSVWFZ-JDNHERCYSA-N. The full InChI is InChI=1S/C18H19F6N3O3/c1-9-5-3-2-4-6-16(28,18(22,23)24)15-27-26-14(30-15)10-7-13(29-9)11(8-12(10)25)17(19,20)21/h7-9,28H,2-6,25H2,1H3/t9-,16-/m1/s1.
What are the key properties of (6R,12R)-17-amino-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol?
(6R,12R)-17-amino-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol has a molecular weight of 439.36 g/mol, XLogP of 4.82, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,12R)-17-amino-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4-diazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol is sourced from PubChem (CID 170390116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).