(1S,3R,3aR,6aS)-5-cycloheptyl-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione

C22H27FN3O4+ — CID 7583829

IUPAC(1S,3R,3aR,6aS)-5-cycloheptyl-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
SMILESC[C@@H](O)[C@H]1[NH2+][C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]12
InChIInChI=1S/C22H26FN3O4/c1-11(27)18-16-17(20(29)26(19(16)28)13-6-4-2-3-5-7-13)22(25-18)14-10-12(23)8-9-15(14)24-21(22)30/h8-11,13,16-18,25,27H,2-7H2,1H3,(H,24,30)/p+1/t11-,16+,17+,18-,22+/m1/s1
InChIKeyOTFGQGNYDVZDKF-UBVFDOLUSA-O
MW416.47 g/mol
LogP0.62
Rot. Bonds2

About (1S,3R,3aR,6aS)-5-cycloheptyl-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione

(1S,3R,3aR,6aS)-5-cycloheptyl-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (PubChem CID 7583829) has the molecular formula C22H27FN3O4+ and a molecular weight of 416.47 g/mol. Its IUPAC name is (1S,3R,3aR,6aS)-5-cycloheptyl-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

Compound Name(1S,3R,3aR,6aS)-5-cycloheptyl-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
PubChem CID7583829
Molecular FormulaC22H27FN3O4+
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC Name(1S,3R,3aR,6aS)-5-cycloheptyl-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
SMILESC[C@@H](O)[C@H]1[NH2+][C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]12
InChIInChI=1S/C22H26FN3O4/c1-11(27)18-16-17(20(29)26(19(16)28)13-6-4-2-3-5-7-13)22(25-18)14-10-12(23)8-9-15(14)24-21(22)30/h8-11,13,16-18,25,27H,2-7H2,1H3,(H,24,30)/p+1/t11-,16+,17+,18-,22+/m1/s1
InChIKeyOTFGQGNYDVZDKF-UBVFDOLUSA-O
XLogP0.62
TPSA103.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R,3aR,6aS)-5-cycloheptyl-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione with MolForge

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Related Compounds

(1S,3R,3aR,6aS)-5-tert-butyl-5'-fluoro-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7646327
(1S,3R,3aR,6aS)-5-tert-butyl-5'-fluoro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7642946
(1S,3R,3aR,6aS)-5-[(4-fluorophenyl)methyl]-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7660359
(1R,3R,3aR,6aS)-5-tert-butyl-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7643086
(1R,3S,3aR,6aS)-5-cyclohexyl-5'-fluoro-1-[(4-hydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 51523516
(1R,3R,3aR,6aS)-5-tert-butyl-5'-fluoro-1-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7642241
(1S,3R,3aR,6aS)-5-cyclopentyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 7093381
(1R,3R,3aR,6aS)-5-benzyl-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7093564
(1S,3R,3aR,6aS)-5-(4-fluorophenyl)-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7662282
(1S,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7645109
(1R,3R,3aR,6aS)-5-tert-butyl-5'-chloro-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7645107
(1S,3R,3aR,6aS)-5-[(2S)-butan-2-yl]-5'-methyl-1-propan-2-ylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione
CID 7641475

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aR,6aS)-5-cycloheptyl-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The IUPAC name of (1S,3R,3aR,6aS)-5-cycloheptyl-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione (CID 7583829) is (1S,3R,3aR,6aS)-5-cycloheptyl-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione.
What is the SMILES notation for (1S,3R,3aR,6aS)-5-cycloheptyl-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The canonical SMILES for (1S,3R,3aR,6aS)-5-cycloheptyl-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is C[C@@H](O)[C@H]1[NH2+][C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]12.
What is the InChIKey of (1S,3R,3aR,6aS)-5-cycloheptyl-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
The InChIKey is OTFGQGNYDVZDKF-UBVFDOLUSA-O. The full InChI is InChI=1S/C22H26FN3O4/c1-11(27)18-16-17(20(29)26(19(16)28)13-6-4-2-3-5-7-13)22(25-18)14-10-12(23)8-9-15(14)24-21(22)30/h8-11,13,16-18,25,27H,2-7H2,1H3,(H,24,30)/p+1/t11-,16+,17+,18-,22+/m1/s1.
What are the key properties of (1S,3R,3aR,6aS)-5-cycloheptyl-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione?
(1S,3R,3aR,6aS)-5-cycloheptyl-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 416.47 g/mol, XLogP of 0.62, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aR,6aS)-5-cycloheptyl-5'-fluoro-1-[(1R)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 7583829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).