(6R,12R)-17-amino-8,9-dideuterio-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

C17H18F6N4O3 — CID 162772609

IUPAC(6R,12R)-17-amino-8,9-dideuterio-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
SMILES[2H]C1CC[C@@H](C)Oc2nc(c(N)cc2C(F)(F)F)-c2nnc(o2)[C@@](O)(C(F)(F)F)CC1[2H]
InChIInChI=1S/C17H18F6N4O3/c1-8-5-3-2-4-6-15(28,17(21,22)23)14-27-26-13(30-14)11-10(24)7-9(16(18,19)20)12(25-11)29-8/h7-8,28H,2-6,24H2,1H3/t8-,15-/m1/s1/i2D,4D/t2?,4?,8-,15-
InChIKeyDLWARPJOYKCFJR-CHAFFKDUSA-N
MW442.36 g/mol
LogP4.21
Rot. Bonds

About (6R,12R)-17-amino-8,9-dideuterio-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

(6R,12R)-17-amino-8,9-dideuterio-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 (PubChem CID 162772609) has the molecular formula C17H18F6N4O3 and a molecular weight of 442.36 g/mol. Its IUPAC name is (6R,12R)-17-amino-8,9-dideuterio-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.

Molecular Properties

Compound Name(6R,12R)-17-amino-8,9-dideuterio-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
PubChem CID162772609
Molecular FormulaC17H18F6N4O3
Molecular Weight442.36 g/mol
Exact Mass442.14
IUPAC Name(6R,12R)-17-amino-8,9-dideuterio-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
SMILES[2H]C1CC[C@@H](C)Oc2nc(c(N)cc2C(F)(F)F)-c2nnc(o2)[C@@](O)(C(F)(F)F)CC1[2H]
InChIInChI=1S/C17H18F6N4O3/c1-8-5-3-2-4-6-15(28,17(21,22)23)14-27-26-13(30-14)11-10(24)7-9(16(18,19)20)12(25-11)29-8/h7-8,28H,2-6,24H2,1H3/t8-,15-/m1/s1/i2D,4D/t2?,4?,8-,15-
InChIKeyDLWARPJOYKCFJR-CHAFFKDUSA-N
XLogP4.21
TPSA107.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6R,12R)-17-amino-8,9-dideuterio-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,12R)-17-amino-8,9-dideuterio-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?
The IUPAC name of (6R,12R)-17-amino-8,9-dideuterio-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 162772609) is (6R,12R)-17-amino-8,9-dideuterio-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.
What is the SMILES notation for (6R,12R)-17-amino-8,9-dideuterio-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?
The canonical SMILES for (6R,12R)-17-amino-8,9-dideuterio-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 is [2H]C1CC[C@@H](C)Oc2nc(c(N)cc2C(F)(F)F)-c2nnc(o2)[C@@](O)(C(F)(F)F)CC1[2H].
What is the InChIKey of (6R,12R)-17-amino-8,9-dideuterio-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?
The InChIKey is DLWARPJOYKCFJR-CHAFFKDUSA-N. The full InChI is InChI=1S/C17H18F6N4O3/c1-8-5-3-2-4-6-15(28,17(21,22)23)14-27-26-13(30-14)11-10(24)7-9(16(18,19)20)12(25-11)29-8/h7-8,28H,2-6,24H2,1H3/t8-,15-/m1/s1/i2D,4D/t2?,4?,8-,15-.
What are the key properties of (6R,12R)-17-amino-8,9-dideuterio-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?
(6R,12R)-17-amino-8,9-dideuterio-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 has a molecular weight of 442.36 g/mol, XLogP of 4.21, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,12R)-17-amino-8,9-dideuterio-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 is sourced from PubChem (CID 162772609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).