(6R,8aR)-6-[[(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]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one

C30H35F5N8O3 — CID 170422239

IUPAC(6R,8aR)-6-[[(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]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one
SMILESCc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@H]5CC[C@@H]6C(=O)N(C)CCN56)nc4c2F)NCCNCC[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C30H35F5N8O3/c1-14-6-7-37-8-9-38-26-20-25(40-29(41-26)45-13-16-4-5-19-28(44)42(3)10-11-43(16)19)23(32)24(39-27(20)46-14)17-12-18(36)22(31)15(2)21(17)30(33,34)35/h12,14,16,19,37H,4-11,13,36H2,1-3H3,(H,38,40,41)/t14-,16+,19+/m0/s1
InChIKeyPBLZGPLLSIAVEC-ZSZQSSIHSA-N
MW650.65 g/mol
LogP3.74
Rot. Bonds4

About (6R,8aR)-6-[[(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]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one

(6R,8aR)-6-[[(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]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one (PubChem CID 170422239) has the molecular formula C30H35F5N8O3 and a molecular weight of 650.65 g/mol. Its IUPAC name is (6R,8aR)-6-[[(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]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name(6R,8aR)-6-[[(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]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one
PubChem CID170422239
Molecular FormulaC30H35F5N8O3
Molecular Weight650.65 g/mol
Exact Mass650.28
IUPAC Name(6R,8aR)-6-[[(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]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one
SMILESCc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@H]5CC[C@@H]6C(=O)N(C)CCN56)nc4c2F)NCCNCC[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C30H35F5N8O3/c1-14-6-7-37-8-9-38-26-20-25(40-29(41-26)45-13-16-4-5-19-28(44)42(3)10-11-43(16)19)23(32)24(39-27(20)46-14)17-12-18(36)22(31)15(2)21(17)30(33,34)35/h12,14,16,19,37H,4-11,13,36H2,1-3H3,(H,38,40,41)/t14-,16+,19+/m0/s1
InChIKeyPBLZGPLLSIAVEC-ZSZQSSIHSA-N
XLogP3.74
TPSA130.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.65
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (6R,8aR)-6-[[(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]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,8aR)-6-[[(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]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of (6R,8aR)-6-[[(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]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one (CID 170422239) is (6R,8aR)-6-[[(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]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for (6R,8aR)-6-[[(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]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for (6R,8aR)-6-[[(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]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one is Cc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@H]5CC[C@@H]6C(=O)N(C)CCN56)nc4c2F)NCCNCC[C@H](C)O3)c1C(F)(F)F.
What is the InChIKey of (6R,8aR)-6-[[(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]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is PBLZGPLLSIAVEC-ZSZQSSIHSA-N. The full InChI is InChI=1S/C30H35F5N8O3/c1-14-6-7-37-8-9-38-26-20-25(40-29(41-26)45-13-16-4-5-19-28(44)42(3)10-11-43(16)19)23(32)24(39-27(20)46-14)17-12-18(36)22(31)15(2)21(17)30(33,34)35/h12,14,16,19,37H,4-11,13,36H2,1-3H3,(H,38,40,41)/t14-,16+,19+/m0/s1.
What are the key properties of (6R,8aR)-6-[[(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]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one?
(6R,8aR)-6-[[(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]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 650.65 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aR)-6-[[(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]oxymethyl]-2-methyl-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 170422239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).