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

C28H30F5N7O3 — CID 177041804

About 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

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 (PubChem CID 177041804) has the molecular formula C28H30F5N7O3 and a molecular weight of 607.58 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 177041804
• Molecular Formula: C28H30F5N7O3
• Molecular Weight: 607.58 g/mol
• Exact Mass: 607.23
• IUPAC Name: 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
• SMILES: Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC5(C#N)CCOCC5)nc4c2F)NCCNCCC(C)O3)c1C(F)(F)F
• InChI: InChI=1S/C28H30F5N7O3/c1-14-3-6-36-7-8-37-24-18-23(39-26(40-24)42-13-27(12-34)4-9-41-10-5-27)21(30)22(38-25(18)43-14)16-11-17(35)20(29)15(2)19(16)28(31,32)33/h11,14,36H,3-10,13,35H2,1-2H3,(H,37,39,40)
• InChIKey: GTNPSMUZTWRJGM-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 140.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.58
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC5(C#N)CCOCC5)nc4c2F)NCCNCCC(C)O3)c1C(F)(F)F.

What is the InChIKey of 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?

The InChIKey is GTNPSMUZTWRJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F5N7O3/c1-14-3-6-36-7-8-37-24-18-23(39-26(40-24)42-13-27(12-34)4-9-41-10-5-27)21(30)22(38-25(18)43-14)16-11-17(35)20(29)15(2)19(16)28(31,32)33/h11,14,36H,3-10,13,35H2,1-2H3,(H,37,39,40).

What are the key properties of 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?

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 has a molecular weight of 607.58 g/mol, XLogP of 4.75, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 177041804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).