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

C28H33F6N7O3 — CID 170422383

IUPAC2-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
SMILESCc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@H](F)CN5CCOCC5)nc4c2F)NCCNCC[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C28H33F6N7O3/c1-14-3-4-36-5-6-37-25-19-24(39-27(40-25)43-13-16(29)12-41-7-9-42-10-8-41)22(31)23(38-26(19)44-14)17-11-18(35)21(30)15(2)20(17)28(32,33)34/h11,14,16,36H,3-10,12-13,35H2,1-2H3,(H,37,39,40)/t14-,16+/m0/s1
InChIKeyQACOCUDVGXFZIY-GOEBONIOSA-N
MW629.61 g/mol
LogP4.10
Rot. Bonds6

About 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

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 (PubChem CID 170422383) has the molecular formula C28H33F6N7O3 and a molecular weight of 629.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID170422383
Molecular FormulaC28H33F6N7O3
Molecular Weight629.61 g/mol
Exact Mass629.25
IUPAC Name2-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
SMILESCc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@H](F)CN5CCOCC5)nc4c2F)NCCNCC[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C28H33F6N7O3/c1-14-3-4-36-5-6-37-25-19-24(39-27(40-25)43-13-16(29)12-41-7-9-42-10-8-41)22(31)23(38-26(19)44-14)17-11-18(35)21(30)15(2)20(17)28(32,33)34/h11,14,16,36H,3-10,12-13,35H2,1-2H3,(H,37,39,40)/t14-,16+/m0/s1
InChIKeyQACOCUDVGXFZIY-GOEBONIOSA-N
XLogP4.10
TPSA119.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.61
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@H](F)CN5CCOCC5)nc4c2F)NCCNCC[C@H](C)O3)c1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is QACOCUDVGXFZIY-GOEBONIOSA-N. The full InChI is InChI=1S/C28H33F6N7O3/c1-14-3-4-36-5-6-37-25-19-24(39-27(40-25)43-13-16(29)12-41-7-9-42-10-8-41)22(31)23(38-26(19)44-14)17-11-18(35)21(30)15(2)20(17)28(32,33)34/h11,14,16,36H,3-10,12-13,35H2,1-2H3,(H,37,39,40)/t14-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 629.61 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170422383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).