(4S,7R,12bR)-7-(1,3-dioxoisoindol-2-yl)-9-nitro-6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]thiazino[3,4-a][2]benzazepine-4-carboxylic acid

C22H17N3O7S — CID 56992707

IUPAC(4S,7R,12bR)-7-(1,3-dioxoisoindol-2-yl)-9-nitro-6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]thiazino[3,4-a][2]benzazepine-4-carboxylic acid
SMILESO=C(O)[C@H]1CSC[C@H]2c3cccc([N+](=O)[O-])c3C[C@@H](N3C(=O)c4ccccc4C3=O)C(=O)N12
InChIInChI=1S/C22H17N3O7S/c26-19-12-4-1-2-5-13(12)20(27)24(19)16-8-14-11(6-3-7-15(14)25(31)32)17-9-33-10-18(22(29)30)23(17)21(16)28/h1-7,16-18H,8-10H2,(H,29,30)/t16-,17+,18-/m1/s1
InChIKeyIOMQVEUFRLQDSA-FGTMMUONSA-N
MW467.46 g/mol
LogP1.89
Rot. Bonds3

About (4S,7R,12bR)-7-(1,3-dioxoisoindol-2-yl)-9-nitro-6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]thiazino[3,4-a][2]benzazepine-4-carboxylic acid

(4S,7R,12bR)-7-(1,3-dioxoisoindol-2-yl)-9-nitro-6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]thiazino[3,4-a][2]benzazepine-4-carboxylic acid (PubChem CID 56992707) has the molecular formula C22H17N3O7S and a molecular weight of 467.46 g/mol. Its IUPAC name is (4S,7R,12bR)-7-(1,3-dioxoisoindol-2-yl)-9-nitro-6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]thiazino[3,4-a][2]benzazepine-4-carboxylic acid.

Molecular Properties

Compound Name(4S,7R,12bR)-7-(1,3-dioxoisoindol-2-yl)-9-nitro-6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]thiazino[3,4-a][2]benzazepine-4-carboxylic acid
PubChem CID56992707
Molecular FormulaC22H17N3O7S
Molecular Weight467.46 g/mol
Exact Mass467.08
IUPAC Name(4S,7R,12bR)-7-(1,3-dioxoisoindol-2-yl)-9-nitro-6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]thiazino[3,4-a][2]benzazepine-4-carboxylic acid
SMILESO=C(O)[C@H]1CSC[C@H]2c3cccc([N+](=O)[O-])c3C[C@@H](N3C(=O)c4ccccc4C3=O)C(=O)N12
InChIInChI=1S/C22H17N3O7S/c26-19-12-4-1-2-5-13(12)20(27)24(19)16-8-14-11(6-3-7-15(14)25(31)32)17-9-33-10-18(22(29)30)23(17)21(16)28/h1-7,16-18H,8-10H2,(H,29,30)/t16-,17+,18-/m1/s1
InChIKeyIOMQVEUFRLQDSA-FGTMMUONSA-N
XLogP1.89
TPSA138.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,12bR)-7-(1,3-dioxoisoindol-2-yl)-9-nitro-6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]thiazino[3,4-a][2]benzazepine-4-carboxylic acid?
The IUPAC name of (4S,7R,12bR)-7-(1,3-dioxoisoindol-2-yl)-9-nitro-6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]thiazino[3,4-a][2]benzazepine-4-carboxylic acid (CID 56992707) is (4S,7R,12bR)-7-(1,3-dioxoisoindol-2-yl)-9-nitro-6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]thiazino[3,4-a][2]benzazepine-4-carboxylic acid.
What is the SMILES notation for (4S,7R,12bR)-7-(1,3-dioxoisoindol-2-yl)-9-nitro-6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]thiazino[3,4-a][2]benzazepine-4-carboxylic acid?
The canonical SMILES for (4S,7R,12bR)-7-(1,3-dioxoisoindol-2-yl)-9-nitro-6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]thiazino[3,4-a][2]benzazepine-4-carboxylic acid is O=C(O)[C@H]1CSC[C@H]2c3cccc([N+](=O)[O-])c3C[C@@H](N3C(=O)c4ccccc4C3=O)C(=O)N12.
What is the InChIKey of (4S,7R,12bR)-7-(1,3-dioxoisoindol-2-yl)-9-nitro-6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]thiazino[3,4-a][2]benzazepine-4-carboxylic acid?
The InChIKey is IOMQVEUFRLQDSA-FGTMMUONSA-N. The full InChI is InChI=1S/C22H17N3O7S/c26-19-12-4-1-2-5-13(12)20(27)24(19)16-8-14-11(6-3-7-15(14)25(31)32)17-9-33-10-18(22(29)30)23(17)21(16)28/h1-7,16-18H,8-10H2,(H,29,30)/t16-,17+,18-/m1/s1.
What are the key properties of (4S,7R,12bR)-7-(1,3-dioxoisoindol-2-yl)-9-nitro-6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]thiazino[3,4-a][2]benzazepine-4-carboxylic acid?
(4S,7R,12bR)-7-(1,3-dioxoisoindol-2-yl)-9-nitro-6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]thiazino[3,4-a][2]benzazepine-4-carboxylic acid has a molecular weight of 467.46 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,12bR)-7-(1,3-dioxoisoindol-2-yl)-9-nitro-6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]thiazino[3,4-a][2]benzazepine-4-carboxylic acid is sourced from PubChem (CID 56992707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).