[(12R)-6-methoxy-12-methyl-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-17-yl]methanol

C18H22F3N3O4 — CID 162726853

IUPAC[(12R)-6-methoxy-12-methyl-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-17-yl]methanol
SMILESCOC1CCCCC[C@@H](C)Oc2nc(c(CO)cc2C(F)(F)F)-c2nnc1o2
InChIInChI=1S/C18H22F3N3O4/c1-10-6-4-3-5-7-13(26-2)16-23-24-17(28-16)14-11(9-25)8-12(18(19,20)21)15(22-14)27-10/h8,10,13,25H,3-7,9H2,1-2H3/t10-,13?/m1/s1
InChIKeyMONLZYJVIXCSQA-VUUHIHSGSA-N
MW401.39 g/mol
LogP4.06
Rot. Bonds2

About [(12R)-6-methoxy-12-methyl-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-17-yl]methanol

[(12R)-6-methoxy-12-methyl-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-17-yl]methanol (PubChem CID 162726853) has the molecular formula C18H22F3N3O4 and a molecular weight of 401.39 g/mol. Its IUPAC name is [(12R)-6-methoxy-12-methyl-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-17-yl]methanol.

Molecular Properties

Compound Name[(12R)-6-methoxy-12-methyl-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-17-yl]methanol
PubChem CID162726853
Molecular FormulaC18H22F3N3O4
Molecular Weight401.39 g/mol
Exact Mass401.16
IUPAC Name[(12R)-6-methoxy-12-methyl-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-17-yl]methanol
SMILESCOC1CCCCC[C@@H](C)Oc2nc(c(CO)cc2C(F)(F)F)-c2nnc1o2
InChIInChI=1S/C18H22F3N3O4/c1-10-6-4-3-5-7-13(26-2)16-23-24-17(28-16)14-11(9-25)8-12(18(19,20)21)15(22-14)27-10/h8,10,13,25H,3-7,9H2,1-2H3/t10-,13?/m1/s1
InChIKeyMONLZYJVIXCSQA-VUUHIHSGSA-N
XLogP4.06
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(12R)-6-methoxy-12-methyl-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-17-yl]methanol with MolForge

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Related Compounds

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-pentaen-6-ol
CID 162726649
(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
(6R,12R)-17-amino-12-(hydroxymethyl)-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 162772621
(6R,12S)-17-amino-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 162772779
(6R)-17-amino-11,11-dimethyl-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 162772875
Ethyl 5-[6-[3-(trifluoromethyl)phenoxy]pyridin-2-yl]-1,3,4-oxadiazole-2-carboxylate
CID 18921370
(12R)-17-amino-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-pentaene-6,9-diol
CID 162726573
(8E)-17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-ol;ethane
CID 162726584
tert-butyl N-[(12R)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-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-17-yl]carbamate;ethane
CID 162726589
tert-butyl N-[(12R)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-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-17-yl]carbamate
CID 162726590
tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-10-hydroxy-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-17-yl]carbamate;ethane
CID 162726595
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-6,8-diol
CID 162726597

Frequently Asked Questions

What is the IUPAC name of [(12R)-6-methoxy-12-methyl-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-17-yl]methanol?
The IUPAC name of [(12R)-6-methoxy-12-methyl-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-17-yl]methanol (CID 162726853) is [(12R)-6-methoxy-12-methyl-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-17-yl]methanol.
What is the SMILES notation for [(12R)-6-methoxy-12-methyl-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-17-yl]methanol?
The canonical SMILES for [(12R)-6-methoxy-12-methyl-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-17-yl]methanol is COC1CCCCC[C@@H](C)Oc2nc(c(CO)cc2C(F)(F)F)-c2nnc1o2.
What is the InChIKey of [(12R)-6-methoxy-12-methyl-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-17-yl]methanol?
The InChIKey is MONLZYJVIXCSQA-VUUHIHSGSA-N. The full InChI is InChI=1S/C18H22F3N3O4/c1-10-6-4-3-5-7-13(26-2)16-23-24-17(28-16)14-11(9-25)8-12(18(19,20)21)15(22-14)27-10/h8,10,13,25H,3-7,9H2,1-2H3/t10-,13?/m1/s1.
What are the key properties of [(12R)-6-methoxy-12-methyl-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-17-yl]methanol?
[(12R)-6-methoxy-12-methyl-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-17-yl]methanol has a molecular weight of 401.39 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(12R)-6-methoxy-12-methyl-15-(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-17-yl]methanol is sourced from PubChem (CID 162726853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).