(4aR,5aS,8aR,13aS,15aS,15bR)-2,4a,5,5a,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione

C21H20N2O3 — CID 54467154

IUPAC(4aR,5aS,8aR,13aS,15aS,15bR)-2,4a,5,5a,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione
SMILESO=C1C[C@@]23c4ccccc4N4C(=O)C[C@@H]5OCC=C6CN1[C@H]2C[C@@H]6[C@@H]5[C@H]43
InChIInChI=1S/C21H20N2O3/c24-17-8-15-19-12-7-16-21(9-18(25)22(16)10-11(12)5-6-26-15)13-3-1-2-4-14(13)23(17)20(19)21/h1-5,12,15-16,19-20H,6-10H2/t12-,15-,16-,19-,20-,21+/m0/s1
InChIKeyXFSGWRONALENOC-WIEULXQHSA-N
MW348.40 g/mol
LogP1.62
Rot. Bonds

About (4aR,5aS,8aR,13aS,15aS,15bR)-2,4a,5,5a,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione

(4aR,5aS,8aR,13aS,15aS,15bR)-2,4a,5,5a,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione (PubChem CID 54467154) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is (4aR,5aS,8aR,13aS,15aS,15bR)-2,4a,5,5a,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione.

Molecular Properties

Compound Name(4aR,5aS,8aR,13aS,15aS,15bR)-2,4a,5,5a,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione
PubChem CID54467154
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name(4aR,5aS,8aR,13aS,15aS,15bR)-2,4a,5,5a,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione
SMILESO=C1C[C@@]23c4ccccc4N4C(=O)C[C@@H]5OCC=C6CN1[C@H]2C[C@@H]6[C@@H]5[C@H]43
InChIInChI=1S/C21H20N2O3/c24-17-8-15-19-12-7-16-21(9-18(25)22(16)10-11(12)5-6-26-15)13-3-1-2-4-14(13)23(17)20(19)21/h1-5,12,15-16,19-20H,6-10H2/t12-,15-,16-,19-,20-,21+/m0/s1
InChIKeyXFSGWRONALENOC-WIEULXQHSA-N
XLogP1.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,5aS,8aR,13aS,15aS,15bR)-2,4a,5,5a,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,8aR,13aS,15aS,15bR)-2,4a,5,5a,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione?
The IUPAC name of (4aR,5aS,8aR,13aS,15aS,15bR)-2,4a,5,5a,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione (CID 54467154) is (4aR,5aS,8aR,13aS,15aS,15bR)-2,4a,5,5a,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione.
What is the SMILES notation for (4aR,5aS,8aR,13aS,15aS,15bR)-2,4a,5,5a,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione?
The canonical SMILES for (4aR,5aS,8aR,13aS,15aS,15bR)-2,4a,5,5a,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione is O=C1C[C@@]23c4ccccc4N4C(=O)C[C@@H]5OCC=C6CN1[C@H]2C[C@@H]6[C@@H]5[C@H]43.
What is the InChIKey of (4aR,5aS,8aR,13aS,15aS,15bR)-2,4a,5,5a,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione?
The InChIKey is XFSGWRONALENOC-WIEULXQHSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-17-8-15-19-12-7-16-21(9-18(25)22(16)10-11(12)5-6-26-15)13-3-1-2-4-14(13)23(17)20(19)21/h1-5,12,15-16,19-20H,6-10H2/t12-,15-,16-,19-,20-,21+/m0/s1.
What are the key properties of (4aR,5aS,8aR,13aS,15aS,15bR)-2,4a,5,5a,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione?
(4aR,5aS,8aR,13aS,15aS,15bR)-2,4a,5,5a,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione has a molecular weight of 348.40 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aS,8aR,13aS,15aS,15bR)-2,4a,5,5a,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione is sourced from PubChem (CID 54467154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).