(8aR)-8a-[[(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-4,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-1-one

C32H35F5N8O3 — CID 170677284

IUPAC(8aR)-8a-[[(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-4,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@@]56CCCN5CCN(C)C6=O)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C32H35F5N8O3/c1-14-21(32(35,36)37)17(11-18(38)22(14)33)24-23(34)25-20-27(45-12-16-5-6-19(39-16)26(45)15(2)48-28(20)40-24)42-30(41-25)47-13-31-7-4-8-44(31)10-9-43(3)29(31)46/h11,15-16,19,26,39H,4-10,12-13,38H2,1-3H3/t15-,16+,19-,26+,31+/m0/s1
InChIKeyIHMWVOSVNKJCKH-DJQCDJJSSA-N
MW674.68 g/mol
LogP3.65
Rot. Bonds4

About (8aR)-8a-[[(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-4,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-1-one

(8aR)-8a-[[(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-4,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 170677284) has the molecular formula C32H35F5N8O3 and a molecular weight of 674.68 g/mol. Its IUPAC name is (8aR)-8a-[[(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-4,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name(8aR)-8a-[[(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-4,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID170677284
Molecular FormulaC32H35F5N8O3
Molecular Weight674.68 g/mol
Exact Mass674.28
IUPAC Name(8aR)-8a-[[(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-4,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@@]56CCCN5CCN(C)C6=O)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C32H35F5N8O3/c1-14-21(32(35,36)37)17(11-18(38)22(14)33)24-23(34)25-20-27(45-12-16-5-6-19(39-16)26(45)15(2)48-28(20)40-24)42-30(41-25)47-13-31-7-4-8-44(31)10-9-43(3)29(31)46/h11,15-16,19,26,39H,4-10,12-13,38H2,1-3H3/t15-,16+,19-,26+,31+/m0/s1
InChIKeyIHMWVOSVNKJCKH-DJQCDJJSSA-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 (8aR)-8a-[[(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-4,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aR)-8a-[[(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-4,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of (8aR)-8a-[[(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-4,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-1-one (CID 170677284) is (8aR)-8a-[[(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-4,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for (8aR)-8a-[[(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-4,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for (8aR)-8a-[[(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-4,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-1-one is Cc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@@]56CCCN5CCN(C)C6=O)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F.
What is the InChIKey of (8aR)-8a-[[(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-4,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is IHMWVOSVNKJCKH-DJQCDJJSSA-N. The full InChI is InChI=1S/C32H35F5N8O3/c1-14-21(32(35,36)37)17(11-18(38)22(14)33)24-23(34)25-20-27(45-12-16-5-6-19(39-16)26(45)15(2)48-28(20)40-24)42-30(41-25)47-13-31-7-4-8-44(31)10-9-43(3)29(31)46/h11,15-16,19,26,39H,4-10,12-13,38H2,1-3H3/t15-,16+,19-,26+,31+/m0/s1.
What are the key properties of (8aR)-8a-[[(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-4,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-1-one?
(8aR)-8a-[[(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-4,6,7,8-tetrahydro-3H-pyrrolo[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 (8aR)-8a-[[(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-4,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 170677284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).