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;perchloric acid

C21H21ClN2O8 — CID 45048937

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;perchloric acid
SMILESO=C1C=C2C(=CC1=O)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C21H20N2O4.ClHO4/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;2-1(3,4)5/h1,6-7,11,16-17,19-20H,2-5,8-9H2;(H,2,3,4,5)
InChIKeyHFJKNAISZYIKDS-UHFFFAOYSA-N
MW464.86 g/mol
LogP-3.53
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;perchloric acid

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;perchloric acid (PubChem CID 45048937) has the molecular formula C21H21ClN2O8 and a molecular weight of 464.86 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;perchloric acid.

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;perchloric acid
PubChem CID45048937
Molecular FormulaC21H21ClN2O8
Molecular Weight464.86 g/mol
Exact Mass464.10
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;perchloric acid
SMILESO=C1C=C2C(=CC1=O)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C21H20N2O4.ClHO4/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;2-1(3,4)5/h1,6-7,11,16-17,19-20H,2-5,8-9H2;(H,2,3,4,5)
InChIKeyHFJKNAISZYIKDS-UHFFFAOYSA-N
XLogP-3.53
TPSA156.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.86
LogP ≤ 5-3.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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;perchloric acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;perchloric acid?
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;perchloric acid (CID 45048937) 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;perchloric acid.
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;perchloric acid?
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;perchloric acid is O=C1C=C2C(=CC1=O)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43.[O-][Cl+3]([O-])([O-])O.
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;perchloric acid?
The InChIKey is HFJKNAISZYIKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4.ClHO4/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;2-1(3,4)5/h1,6-7,11,16-17,19-20H,2-5,8-9H2;(H,2,3,4,5).
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;perchloric acid?
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;perchloric acid has a molecular weight of 464.86 g/mol, XLogP of -3.53, 0 rotatable bonds, 1 hydrogen bond donors, and 9 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;perchloric acid is sourced from PubChem (CID 45048937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).