(6R,8aR)-6-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-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

C32H35F5N8O3 — CID 170677268

IUPAC(6R,8aR)-6-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-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
SMILESCc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@H]5CC[C@@H]6C(=O)N(C)CCN56)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C32H35F5N8O3/c1-13-22(32(35,36)37)17(10-18(38)23(13)33)25-24(34)26-21-28(45-11-15-4-6-19(39-15)27(45)14(2)48-29(21)40-25)42-31(41-26)47-12-16-5-7-20-30(46)43(3)8-9-44(16)20/h10,14-16,19-20,27,39H,4-9,11-12,38H2,1-3H3/t14-,15+,16+,19-,20+,27+/m0/s1
InChIKeyFZZYWLRVRMEFFA-OLXYEVIXSA-N
MW674.68 g/mol
LogP3.65
Rot. Bonds4

About (6R,8aR)-6-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-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

(6R,8aR)-6-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-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 170677268) has the molecular formula C32H35F5N8O3 and a molecular weight of 674.68 g/mol. Its IUPAC name is (6R,8aR)-6-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-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(6R,8aR)-6-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-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 CID170677268
Molecular FormulaC32H35F5N8O3
Molecular Weight674.68 g/mol
Exact Mass674.28
IUPAC Name(6R,8aR)-6-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-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
SMILESCc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@H]5CC[C@@H]6C(=O)N(C)CCN56)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C32H35F5N8O3/c1-13-22(32(35,36)37)17(10-18(38)23(13)33)25-24(34)26-21-28(45-11-15-4-6-19(39-15)27(45)14(2)48-29(21)40-25)42-31(41-26)47-12-16-5-7-20-30(46)43(3)8-9-44(16)20/h10,14-16,19-20,27,39H,4-9,11-12,38H2,1-3H3/t14-,15+,16+,19-,20+,27+/m0/s1
InChIKeyFZZYWLRVRMEFFA-OLXYEVIXSA-N
XLogP3.65
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.68
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (6R,8aR)-6-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,8aR)-6-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-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 (6R,8aR)-6-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-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 170677268) is (6R,8aR)-6-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-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 (6R,8aR)-6-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-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 (6R,8aR)-6-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-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(OC[C@H]5CC[C@@H]6C(=O)N(C)CCN56)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F.
What is the InChIKey of (6R,8aR)-6-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-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 FZZYWLRVRMEFFA-OLXYEVIXSA-N. The full InChI is InChI=1S/C32H35F5N8O3/c1-13-22(32(35,36)37)17(10-18(38)23(13)33)25-24(34)26-21-28(45-11-15-4-6-19(39-15)27(45)14(2)48-29(21)40-25)42-31(41-26)47-12-16-5-7-20-30(46)43(3)8-9-44(16)20/h10,14-16,19-20,27,39H,4-9,11-12,38H2,1-3H3/t14-,15+,16+,19-,20+,27+/m0/s1.
What are the key properties of (6R,8aR)-6-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-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?
(6R,8aR)-6-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-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 674.68 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aR)-6-[[(4R,7S,8S,9S)-13-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-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 170677268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).