2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid

C23H18N2O6 — CID 155180312

IUPAC2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)[C@@H]1CC[C@@H]2c3ccccc3C[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N21
InChIInChI=1S/C23H18N2O6/c26-19(23(30)31)17-10-9-16-13-6-2-1-5-12(13)11-18(22(29)24(16)17)25-20(27)14-7-3-4-8-15(14)21(25)28/h1-8,16-18H,9-11H2,(H,30,31)/t16-,17+,18+/m1/s1
InChIKeyKHPPTTVOHAJPPA-SQNIBIBYSA-N
MW418.41 g/mol
LogP1.59
Rot. Bonds3

About 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid

2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid (PubChem CID 155180312) has the molecular formula C23H18N2O6 and a molecular weight of 418.41 g/mol. Its IUPAC name is 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid
PubChem CID155180312
Molecular FormulaC23H18N2O6
Molecular Weight418.41 g/mol
Exact Mass418.12
IUPAC Name2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)[C@@H]1CC[C@@H]2c3ccccc3C[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N21
InChIInChI=1S/C23H18N2O6/c26-19(23(30)31)17-10-9-16-13-6-2-1-5-12(13)11-18(22(29)24(16)17)25-20(27)14-7-3-4-8-15(14)21(25)28/h1-8,16-18H,9-11H2,(H,30,31)/t16-,17+,18+/m1/s1
InChIKeyKHPPTTVOHAJPPA-SQNIBIBYSA-N
XLogP1.59
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid (CID 155180312) is 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid is O=C(O)C(=O)[C@@H]1CC[C@@H]2c3ccccc3C[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N21.
What is the InChIKey of 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid?
The InChIKey is KHPPTTVOHAJPPA-SQNIBIBYSA-N. The full InChI is InChI=1S/C23H18N2O6/c26-19(23(30)31)17-10-9-16-13-6-2-1-5-12(13)11-18(22(29)24(16)17)25-20(27)14-7-3-4-8-15(14)21(25)28/h1-8,16-18H,9-11H2,(H,30,31)/t16-,17+,18+/m1/s1.
What are the key properties of 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid?
2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid has a molecular weight of 418.41 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S,11bR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-1,2,3,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 155180312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).