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)-tetraen-16-one;ethane;oxane

C28H37F5N6O3 — CID 177041660

IUPAC12-[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)-tetraen-16-one;ethane;oxane
SMILESC1CCOCC1.CC.Cc1c(F)c(N)cc(-c2nc3c4c(nc(=O)[nH]c4c2F)NCCNCCC(C)O3)c1C(F)(F)F
InChIInChI=1S/C21H21F5N6O2.C5H10O.C2H6/c1-8-3-4-28-5-6-29-18-12-17(31-20(33)32-18)15(23)16(30-19(12)34-8)10-7-11(27)14(22)9(2)13(10)21(24,25)26;1-2-4-6-5-3-1;1-2/h7-8,28H,3-6,27H2,1-2H3,(H2,29,31,32,33);1-5H2;1-2H3
InChIKeyAWTVQXQOLRUFQI-UHFFFAOYSA-N
MW600.63 g/mol
LogP5.56
Rot. Bonds1

About 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)-tetraen-16-one;ethane;oxane

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)-tetraen-16-one;ethane;oxane (PubChem CID 177041660) has the molecular formula C28H37F5N6O3 and a molecular weight of 600.63 g/mol. Its IUPAC name is 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)-tetraen-16-one;ethane;oxane.

Molecular Properties

Compound Name12-[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)-tetraen-16-one;ethane;oxane
PubChem CID177041660
Molecular FormulaC28H37F5N6O3
Molecular Weight600.63 g/mol
Exact Mass600.28
IUPAC Name12-[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)-tetraen-16-one;ethane;oxane
SMILESC1CCOCC1.CC.Cc1c(F)c(N)cc(-c2nc3c4c(nc(=O)[nH]c4c2F)NCCNCCC(C)O3)c1C(F)(F)F
InChIInChI=1S/C21H21F5N6O2.C5H10O.C2H6/c1-8-3-4-28-5-6-29-18-12-17(31-20(33)32-18)15(23)16(30-19(12)34-8)10-7-11(27)14(22)9(2)13(10)21(24,25)26;1-2-4-6-5-3-1;1-2/h7-8,28H,3-6,27H2,1-2H3,(H2,29,31,32,33);1-5H2;1-2H3
InChIKeyAWTVQXQOLRUFQI-UHFFFAOYSA-N
XLogP5.56
TPSA127.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.63
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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)-tetraen-16-one;ethane;oxane with MolForge

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Related Compounds

1-[4-[3-Amino-1-[3-(4-methylpiperazin-1-yl)propoxy]isoquinolin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 73295719
1-[4-[2-[2-Amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]phenyl]-3-ethylurea
CID 156361167
5-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-4,8-dimethyl-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 170421963
5-[(8S)-3-ethyl-13-fluoro-16-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline
CID 170421977
5-[(8S)-6-ethenyl-13-fluoro-16-[[(3R)-3-fluoropiperidin-1-yl]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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline
CID 170421981
5-[(8S)-16-[[(3aR,5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-3-ethyl-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 170421982
5-[(8S)-16-[[(6S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-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 170421992
3-[(8S)-16-[(3,3-difluoropiperidin-1-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-5-methyl-4-(trifluoromethyl)aniline
CID 170421994
2-[(2R)-2-[[(8S)-12-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-4,8-dimethyl-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]pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 170422241
5-[(8S)-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 170422267
2-fluoro-5-[(8S)-13-fluoro-8-methyl-16-(3-morpholin-4-ylpropoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.14,6.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline
CID 170422336
2-fluoro-5-[(8S)-13-fluoro-16-[(2R)-2-fluoro-3-morpholin-4-ylpropoxy]-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 170422383

Frequently Asked Questions

What is the IUPAC name of 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)-tetraen-16-one;ethane;oxane?
The IUPAC name of 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)-tetraen-16-one;ethane;oxane (CID 177041660) is 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)-tetraen-16-one;ethane;oxane.
What is the SMILES notation for 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)-tetraen-16-one;ethane;oxane?
The canonical SMILES for 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)-tetraen-16-one;ethane;oxane is C1CCOCC1.CC.Cc1c(F)c(N)cc(-c2nc3c4c(nc(=O)[nH]c4c2F)NCCNCCC(C)O3)c1C(F)(F)F.
What is the InChIKey of 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)-tetraen-16-one;ethane;oxane?
The InChIKey is AWTVQXQOLRUFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5N6O2.C5H10O.C2H6/c1-8-3-4-28-5-6-29-18-12-17(31-20(33)32-18)15(23)16(30-19(12)34-8)10-7-11(27)14(22)9(2)13(10)21(24,25)26;1-2-4-6-5-3-1;1-2/h7-8,28H,3-6,27H2,1-2H3,(H2,29,31,32,33);1-5H2;1-2H3.
What are the key properties of 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)-tetraen-16-one;ethane;oxane?
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)-tetraen-16-one;ethane;oxane has a molecular weight of 600.63 g/mol, XLogP of 5.56, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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)-tetraen-16-one;ethane;oxane is sourced from PubChem (CID 177041660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).