4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-10,11,14-trione

C21H20N2O4 — CID 5148288

IUPAC4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-10,11,14-trione
SMILESO=C1C=C2C(=CC1=O)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43
InChIInChI=1S/C21H20N2O4/c24-14-6-12-13(7-15(14)25)23-18(26)8-16-19-11-5-17-21(12,20(19)23)2-3-22(17)9-10(11)1-4-27-16/h1,6-7,11,16-17,19-20H,2-5,8-9H2
InChIKeyLKXKJKDNLIJLKB-UHFFFAOYSA-N
MW364.40 g/mol
LogP0.60
Rot. Bonds

About 4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-10,11,14-trione

4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-10,11,14-trione (PubChem CID 5148288) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-10,11,14-trione.

Molecular Properties

Compound Name4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-10,11,14-trione
PubChem CID5148288
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-10,11,14-trione
SMILESO=C1C=C2C(=CC1=O)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43
InChIInChI=1S/C21H20N2O4/c24-14-6-12-13(7-15(14)25)23-18(26)8-16-19-11-5-17-21(12,20(19)23)2-3-22(17)9-10(11)1-4-27-16/h1,6-7,11,16-17,19-20H,2-5,8-9H2
InChIKeyLKXKJKDNLIJLKB-UHFFFAOYSA-N
XLogP0.60
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-10,11,14-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-10,11,14-trione?
The IUPAC name of 4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-10,11,14-trione (CID 5148288) is 4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-10,11,14-trione.
What is the SMILES notation for 4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-10,11,14-trione?
The canonical SMILES for 4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-10,11,14-trione is O=C1C=C2C(=CC1=O)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43.
What is the InChIKey of 4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-10,11,14-trione?
The InChIKey is LKXKJKDNLIJLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c24-14-6-12-13(7-15(14)25)23-18(26)8-16-19-11-5-17-21(12,20(19)23)2-3-22(17)9-10(11)1-4-27-16/h1,6-7,11,16-17,19-20H,2-5,8-9H2.
What are the key properties of 4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-10,11,14-trione?
4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-10,11,14-trione has a molecular weight of 364.40 g/mol, XLogP of 0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-10,11,14-trione is sourced from PubChem (CID 5148288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).