(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,9,12,13a,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

C23H28N2O4 — CID 24871107

IUPAC(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,9,12,13a,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
SMILESCOC1=C(OC)CC2=C(C1)N1C(=O)C[C@@H]3OCC=C4CN5CC[C@]26[C@@H]5C[C@@H]4[C@@H]3[C@H]16
InChIInChI=1S/C23H28N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,13,18-19,21-22H,4-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1
InChIKeyCNRMNRVZJRJUCV-IBTVXLQLSA-N
MW396.49 g/mol
LogP2.19
Rot. Bonds2

About (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,9,12,13a,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)-10,11-dimethoxy-4a,5,5a,7,8,9,12,13a,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 24871107) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,9,12,13a,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)-10,11-dimethoxy-4a,5,5a,7,8,9,12,13a,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 CID24871107
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,9,12,13a,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
SMILESCOC1=C(OC)CC2=C(C1)N1C(=O)C[C@@H]3OCC=C4CN5CC[C@]26[C@@H]5C[C@@H]4[C@@H]3[C@H]16
InChIInChI=1S/C23H28N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,13,18-19,21-22H,4-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1
InChIKeyCNRMNRVZJRJUCV-IBTVXLQLSA-N
XLogP2.19
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,9,12,13a,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)-10,11-dimethoxy-4a,5,5a,7,8,9,12,13a,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)-10,11-dimethoxy-4a,5,5a,7,8,9,12,13a,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 24871107) is (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,9,12,13a,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)-10,11-dimethoxy-4a,5,5a,7,8,9,12,13a,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)-10,11-dimethoxy-4a,5,5a,7,8,9,12,13a,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 COC1=C(OC)CC2=C(C1)N1C(=O)C[C@@H]3OCC=C4CN5CC[C@]26[C@@H]5C[C@@H]4[C@@H]3[C@H]16.
What is the InChIKey of (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,9,12,13a,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 CNRMNRVZJRJUCV-IBTVXLQLSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,13,18-19,21-22H,4-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1.
What are the key properties of (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,9,12,13a,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)-10,11-dimethoxy-4a,5,5a,7,8,9,12,13a,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 396.49 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,9,12,13a,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 24871107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).