(4aS,5aR,8aR,13aR,15aR,15bS)-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 98474813

IUPAC(4aS,5aR,8aR,13aR,15aR,15bS)-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
SMILESO=C1C=C2C(=CC1=O)[C@@]13CCN4CC5=CCO[C@@H]6CC(=O)N2[C@@H]1[C@@H]6[C@@H]5C[C@@H]43
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/t11-,16-,17-,19-,20-,21-/m1/s1
InChIKeyLKXKJKDNLIJLKB-QDFYVKJESA-N
MW364.40 g/mol
LogP0.60
Rot. Bonds

About (4aS,5aR,8aR,13aR,15aR,15bS)-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

(4aS,5aR,8aR,13aR,15aR,15bS)-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 98474813) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is (4aS,5aR,8aR,13aR,15aR,15bS)-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 Name(4aS,5aR,8aR,13aR,15aR,15bS)-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 CID98474813
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name(4aS,5aR,8aR,13aR,15aR,15bS)-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
SMILESO=C1C=C2C(=CC1=O)[C@@]13CCN4CC5=CCO[C@@H]6CC(=O)N2[C@@H]1[C@@H]6[C@@H]5C[C@@H]43
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/t11-,16-,17-,19-,20-,21-/m1/s1
InChIKeyLKXKJKDNLIJLKB-QDFYVKJESA-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 (4aS,5aR,8aR,13aR,15aR,15bS)-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 (4aS,5aR,8aR,13aR,15aR,15bS)-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 (4aS,5aR,8aR,13aR,15aR,15bS)-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 98474813) is (4aS,5aR,8aR,13aR,15aR,15bS)-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 (4aS,5aR,8aR,13aR,15aR,15bS)-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 (4aS,5aR,8aR,13aR,15aR,15bS)-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)[C@@]13CCN4CC5=CCO[C@@H]6CC(=O)N2[C@@H]1[C@@H]6[C@@H]5C[C@@H]43.
What is the InChIKey of (4aS,5aR,8aR,13aR,15aR,15bS)-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-QDFYVKJESA-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/t11-,16-,17-,19-,20-,21-/m1/s1.
What are the key properties of (4aS,5aR,8aR,13aR,15aR,15bS)-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?
(4aS,5aR,8aR,13aR,15aR,15bS)-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 (4aS,5aR,8aR,13aR,15aR,15bS)-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 98474813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).