(4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,11,12,13a,15,15a,15b,16-dodecahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one

C21H24N2O2 — CID 54039628

IUPAC(4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,11,12,13a,15,15a,15b,16-dodecahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
SMILESO=C1C[C@@H]2OCC=C3CN4CC[C@]56C7=C(CCC=C7)N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIInChI=1S/C21H24N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1,3,5,13,16-17,19-20H,2,4,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1
InChIKeyLLKQTNPJDWHJNX-FVWCLLPLSA-N
MW336.44 g/mol
LogP2.24
Rot. Bonds

About (4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,11,12,13a,15,15a,15b,16-dodecahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one

(4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,11,12,13a,15,15a,15b,16-dodecahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one (PubChem CID 54039628) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,11,12,13a,15,15a,15b,16-dodecahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one.

Molecular Properties

Compound Name(4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,11,12,13a,15,15a,15b,16-dodecahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
PubChem CID54039628
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name(4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,11,12,13a,15,15a,15b,16-dodecahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
SMILESO=C1C[C@@H]2OCC=C3CN4CC[C@]56C7=C(CCC=C7)N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIInChI=1S/C21H24N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1,3,5,13,16-17,19-20H,2,4,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1
InChIKeyLLKQTNPJDWHJNX-FVWCLLPLSA-N
XLogP2.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.24
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)-4a,5,5a,7,8,11,12,13a,15,15a,15b,16-dodecahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,11,12,13a,15,15a,15b,16-dodecahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
The IUPAC name of (4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,11,12,13a,15,15a,15b,16-dodecahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one (CID 54039628) is (4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,11,12,13a,15,15a,15b,16-dodecahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one.
What is the SMILES notation for (4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,11,12,13a,15,15a,15b,16-dodecahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
The canonical SMILES for (4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,11,12,13a,15,15a,15b,16-dodecahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one is O=C1C[C@@H]2OCC=C3CN4CC[C@]56C7=C(CCC=C7)N1[C@H]5[C@H]2[C@H]3C[C@H]46.
What is the InChIKey of (4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,11,12,13a,15,15a,15b,16-dodecahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
The InChIKey is LLKQTNPJDWHJNX-FVWCLLPLSA-N. The full InChI is InChI=1S/C21H24N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1,3,5,13,16-17,19-20H,2,4,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1.
What are the key properties of (4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,11,12,13a,15,15a,15b,16-dodecahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one?
(4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,11,12,13a,15,15a,15b,16-dodecahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one has a molecular weight of 336.44 g/mol, XLogP of 2.24, 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)-4a,5,5a,7,8,11,12,13a,15,15a,15b,16-dodecahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one is sourced from PubChem (CID 54039628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).