(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C20H17FN2O5 — CID 6637810

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1NC(=O)[C@H]2CC=C3[C@@H](C[C@H]4C(=O)NC(=O)[C@H]4[C@H]3c3cccc(F)c3O)[C@@H]12
InChIInChI=1S/C20H17FN2O5/c21-12-3-1-2-8(16(12)24)13-7-4-5-9-14(19(27)22-17(9)25)10(7)6-11-15(13)20(28)23-18(11)26/h1-4,9-11,13-15,24H,5-6H2,(H,22,25,27)(H,23,26,28)/t9-,10+,11+,13+,14-,15+/m0/s1
InChIKeyXAJRRLVHBLNIET-DJEQLWNISA-N
MW384.36 g/mol
LogP0.74
Rot. Bonds1

About (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6637810) has the molecular formula C20H17FN2O5 and a molecular weight of 384.36 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6637810
Molecular FormulaC20H17FN2O5
Molecular Weight384.36 g/mol
Exact Mass384.11
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1NC(=O)[C@H]2CC=C3[C@@H](C[C@H]4C(=O)NC(=O)[C@H]4[C@H]3c3cccc(F)c3O)[C@@H]12
InChIInChI=1S/C20H17FN2O5/c21-12-3-1-2-8(16(12)24)13-7-4-5-9-14(19(27)22-17(9)25)10(7)6-11-15(13)20(28)23-18(11)26/h1-4,9-11,13-15,24H,5-6H2,(H,22,25,27)(H,23,26,28)/t9-,10+,11+,13+,14-,15+/m0/s1
InChIKeyXAJRRLVHBLNIET-DJEQLWNISA-N
XLogP0.74
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6637848
(3aS,6R,6aS,9aR,10aS,10bR)-6-(1-hydroxynaphthalen-2-yl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6639178
(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638608
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642242
4-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-carboxypropyl)-6-(3-fluoro-2-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6637815
4-[8-(3-carboxypropyl)-6-(3-fluoro-2-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 4559388
2,8-bis(4-acetylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3415109
6-(3-fluoro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4648933
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(3-chloro-4-methylphenyl)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6637795
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6637817
2,8-ditert-butyl-6-(2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4115170
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-chlorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6637834

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6637810) is (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1NC(=O)[C@H]2CC=C3[C@@H](C[C@H]4C(=O)NC(=O)[C@H]4[C@H]3c3cccc(F)c3O)[C@@H]12.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is XAJRRLVHBLNIET-DJEQLWNISA-N. The full InChI is InChI=1S/C20H17FN2O5/c21-12-3-1-2-8(16(12)24)13-7-4-5-9-14(19(27)22-17(9)25)10(7)6-11-15(13)20(28)23-18(11)26/h1-4,9-11,13-15,24H,5-6H2,(H,22,25,27)(H,23,26,28)/t9-,10+,11+,13+,14-,15+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 384.36 g/mol, XLogP of 0.74, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6637810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).