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

C23H20N2O5 — CID 15298913

IUPAC(4S,7S,12bR)-7-(1,3-dioxoisoindol-2-yl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@@H]2c3ccccc3C[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N21
InChIInChI=1S/C23H20N2O5/c26-20-15-8-3-4-9-16(15)21(27)25(20)19-12-13-6-1-2-7-14(13)17-10-5-11-18(23(29)30)24(17)22(19)28/h1-4,6-9,17-19H,5,10-12H2,(H,29,30)/t17-,18+,19+/m1/s1
InChIKeyLLRVWEHGZKXEOH-QYZOEREBSA-N
MW404.42 g/mol
LogP2.41
Rot. Bonds2

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

(4S,7S,12bR)-7-(1,3-dioxoisoindol-2-yl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid (PubChem CID 15298913) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is (4S,7S,12bR)-7-(1,3-dioxoisoindol-2-yl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid.

Molecular Properties

Compound Name(4S,7S,12bR)-7-(1,3-dioxoisoindol-2-yl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
PubChem CID15298913
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name(4S,7S,12bR)-7-(1,3-dioxoisoindol-2-yl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@@H]2c3ccccc3C[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N21
InChIInChI=1S/C23H20N2O5/c26-20-15-8-3-4-9-16(15)21(27)25(20)19-12-13-6-1-2-7-14(13)17-10-5-11-18(23(29)30)24(17)22(19)28/h1-4,6-9,17-19H,5,10-12H2,(H,29,30)/t17-,18+,19+/m1/s1
InChIKeyLLRVWEHGZKXEOH-QYZOEREBSA-N
XLogP2.41
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,7S,12bR)-7-(1,3-dioxoisoindol-2-yl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,12bR)-7-(1,3-dioxoisoindol-2-yl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid?
The IUPAC name of (4S,7S,12bR)-7-(1,3-dioxoisoindol-2-yl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid (CID 15298913) is (4S,7S,12bR)-7-(1,3-dioxoisoindol-2-yl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid.
What is the SMILES notation for (4S,7S,12bR)-7-(1,3-dioxoisoindol-2-yl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid?
The canonical SMILES for (4S,7S,12bR)-7-(1,3-dioxoisoindol-2-yl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid is O=C(O)[C@@H]1CCC[C@@H]2c3ccccc3C[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N21.
What is the InChIKey of (4S,7S,12bR)-7-(1,3-dioxoisoindol-2-yl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid?
The InChIKey is LLRVWEHGZKXEOH-QYZOEREBSA-N. The full InChI is InChI=1S/C23H20N2O5/c26-20-15-8-3-4-9-16(15)21(27)25(20)19-12-13-6-1-2-7-14(13)17-10-5-11-18(23(29)30)24(17)22(19)28/h1-4,6-9,17-19H,5,10-12H2,(H,29,30)/t17-,18+,19+/m1/s1.
What are the key properties of (4S,7S,12bR)-7-(1,3-dioxoisoindol-2-yl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid?
(4S,7S,12bR)-7-(1,3-dioxoisoindol-2-yl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid has a molecular weight of 404.42 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,12bR)-7-(1,3-dioxoisoindol-2-yl)-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid is sourced from PubChem (CID 15298913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).