(8aS)-6-[[(9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-7,9-dimethyl-10-oxa-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one

C32H39F5N8O3 — CID 170422240

About (8aS)-6-[[(9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-7,9-dimethyl-10-oxa-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one

(8aS)-6-[[(9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-7,9-dimethyl-10-oxa-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one (PubChem CID 170422240) has the molecular formula C32H39F5N8O3 and a molecular weight of 678.71 g/mol. Its IUPAC name is (8aS)-6-[[(9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-7,9-dimethyl-10-oxa-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

• Compound Name: (8aS)-6-[[(9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-7,9-dimethyl-10-oxa-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one
• PubChem CID: 170422240
• Molecular Formula: C32H39F5N8O3
• Molecular Weight: 678.71 g/mol
• Exact Mass: 678.31
• IUPAC Name: (8aS)-6-[[(9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-7,9-dimethyl-10-oxa-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one
• SMILES: Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC5CC[C@H]6C(=O)N(C)CCN56)nc4c2F)NCCNCC(C)C[C@H](C)O3)c1C(F)(F)F
• InChI: InChI=1S/C32H39F5N8O3/c1-15-11-16(2)48-29-22-27(25(34)26(41-29)19-12-20(38)24(33)17(3)23(19)32(35,36)37)42-31(43-28(22)40-8-7-39-13-15)47-14-18-5-6-21-30(46)44(4)9-10-45(18)21/h12,15-16,18,21,39H,5-11,13-14,38H2,1-4H3,(H,40,42,43)/t15?,16-,18?,21-/m0/s1
• InChIKey: SFQMHUSLLVYKRS-RLARUBQMSA-N
• XLogP: 4.37
• TPSA: 130.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.71
LogP ≤ 5	4.37
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 (8aS)-6-[[(9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-7,9-dimethyl-10-oxa-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one?

The IUPAC name of (8aS)-6-[[(9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-7,9-dimethyl-10-oxa-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one (CID 170422240) is (8aS)-6-[[(9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-7,9-dimethyl-10-oxa-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one.

What is the SMILES notation for (8aS)-6-[[(9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-7,9-dimethyl-10-oxa-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one?

The canonical SMILES for (8aS)-6-[[(9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-7,9-dimethyl-10-oxa-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one is Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC5CC[C@H]6C(=O)N(C)CCN56)nc4c2F)NCCNCC(C)C[C@H](C)O3)c1C(F)(F)F.

What is the InChIKey of (8aS)-6-[[(9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-7,9-dimethyl-10-oxa-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one?

The InChIKey is SFQMHUSLLVYKRS-RLARUBQMSA-N. The full InChI is InChI=1S/C32H39F5N8O3/c1-15-11-16(2)48-29-22-27(25(34)26(41-29)19-12-20(38)24(33)17(3)23(19)32(35,36)37)42-31(43-28(22)40-8-7-39-13-15)47-14-18-5-6-21-30(46)44(4)9-10-45(18)21/h12,15-16,18,21,39H,5-11,13-14,38H2,1-4H3,(H,40,42,43)/t15?,16-,18?,21-/m0/s1.

What are the key properties of (8aS)-6-[[(9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-7,9-dimethyl-10-oxa-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one?

(8aS)-6-[[(9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-7,9-dimethyl-10-oxa-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 678.71 g/mol, XLogP of 4.37, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8aS)-6-[[(9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-7,9-dimethyl-10-oxa-2,5,12,16,18-pentazatricyclo[9.7.1.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-17-yl]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 170422240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).