3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline

C22H21F7N6O2 — CID 170594935

IUPAC3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline
SMILESCOc1nc2c3c(nc(-c4cc(N)cc(C(F)(F)F)c4C(F)(F)F)c(F)c3n1)OC(C)CCNCCN2
InChIInChI=1S/C22H21F7N6O2/c1-9-3-4-31-5-6-32-18-13-17(34-20(35-18)36-2)15(23)16(33-19(13)37-9)11-7-10(30)8-12(21(24,25)26)14(11)22(27,28)29/h7-9,31H,3-6,30H2,1-2H3,(H,32,34,35)
InChIKeyYQLJGOOWIAYSSO-UHFFFAOYSA-N
MW534.44 g/mol
LogP4.63
Rot. Bonds2

About 3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline

3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline (PubChem CID 170594935) has the molecular formula C22H21F7N6O2 and a molecular weight of 534.44 g/mol. Its IUPAC name is 3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline
PubChem CID170594935
Molecular FormulaC22H21F7N6O2
Molecular Weight534.44 g/mol
Exact Mass534.16
IUPAC Name3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline
SMILESCOc1nc2c3c(nc(-c4cc(N)cc(C(F)(F)F)c4C(F)(F)F)c(F)c3n1)OC(C)CCNCCN2
InChIInChI=1S/C22H21F7N6O2/c1-9-3-4-31-5-6-32-18-13-17(34-20(35-18)36-2)15(23)16(33-19(13)37-9)11-7-10(30)8-12(21(24,25)26)14(11)22(27,28)29/h7-9,31H,3-6,30H2,1-2H3,(H,32,34,35)
InChIKeyYQLJGOOWIAYSSO-UHFFFAOYSA-N
XLogP4.63
TPSA107.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.44
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline with MolForge

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Related Compounds

2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4-(trifluoromethyl)aniline
CID 170594469
5-(16-cyclopentyloxy-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-2-fluoro-3-methyl-4-(trifluoromethyl)aniline;ethane
CID 177041422
ethane;2-fluoro-5-(13-fluoro-8-methyl-16-propan-2-yloxy-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline
CID 177041684
1,2-difluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;ethane;2-fluoro-5-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline
CID 170595109
2-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]ethanol
CID 177041416
5-[16-[[1-(2,2-difluoroethyl)azetidin-3-yl]methoxy]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline
CID 170595028
[1-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxy]cyclobutyl]methanol;ethane
CID 177041905
5-[16-(1,4-dioxan-2-ylmethoxy)-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline;ethane
CID 177041817
4-[[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]oxymethyl]oxane-4-carbonitrile
CID 177041804
1-[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]-3-methylazetidin-3-ol
CID 177041435
ethane;2-fluoro-5-(13-fluoro-8-methyl-16-morpholin-4-yl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-3-methyl-4-(trifluoromethyl)aniline;methanol
CID 177041903
2-[1-[12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-16-yl]azetidin-2-yl]propan-2-ol
CID 177041353

Frequently Asked Questions

What is the IUPAC name of 3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline?
The IUPAC name of 3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline (CID 170594935) is 3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline.
What is the SMILES notation for 3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline?
The canonical SMILES for 3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline is COc1nc2c3c(nc(-c4cc(N)cc(C(F)(F)F)c4C(F)(F)F)c(F)c3n1)OC(C)CCNCCN2.
What is the InChIKey of 3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline?
The InChIKey is YQLJGOOWIAYSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F7N6O2/c1-9-3-4-31-5-6-32-18-13-17(34-20(35-18)36-2)15(23)16(33-19(13)37-9)11-7-10(30)8-12(21(24,25)26)14(11)22(27,28)29/h7-9,31H,3-6,30H2,1-2H3,(H,32,34,35).
What are the key properties of 3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline?
3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline has a molecular weight of 534.44 g/mol, XLogP of 4.63, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(13-fluoro-16-methoxy-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-4,5-bis(trifluoromethyl)aniline is sourced from PubChem (CID 170594935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).