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

C21H20N2O4 — CID 57412269

IUPAC(4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-4a,5,8,13a,15,15a,15b,16-octahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione
SMILESO=C1C[C@@H]2OCC=C3CN4C(=O)C[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@]46O
InChIInChI=1S/C21H20N2O4/c24-16-7-15-18-12-8-21(26)20(9-17(25)22(21)10-11(12)5-6-27-15)13-3-1-2-4-14(13)23(16)19(18)20/h1-5,12,15,18-19,26H,6-10H2/t12-,15-,18-,19-,20-,21+/m0/s1
InChIKeyCBNUTWOIYIEZGH-PMTQKSLQSA-N
MW364.40 g/mol
LogP0.94
Rot. Bonds

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

(4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-4a,5,8,13a,15,15a,15b,16-octahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione (PubChem CID 57412269) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is (4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-4a,5,8,13a,15,15a,15b,16-octahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione.

Molecular Properties

Compound Name(4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-4a,5,8,13a,15,15a,15b,16-octahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione
PubChem CID57412269
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name(4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-4a,5,8,13a,15,15a,15b,16-octahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione
SMILESO=C1C[C@@H]2OCC=C3CN4C(=O)C[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@]46O
InChIInChI=1S/C21H20N2O4/c24-16-7-15-18-12-8-21(26)20(9-17(25)22(21)10-11(12)5-6-27-15)13-3-1-2-4-14(13)23(16)19(18)20/h1-5,12,15,18-19,26H,6-10H2/t12-,15-,18-,19-,20-,21+/m0/s1
InChIKeyCBNUTWOIYIEZGH-PMTQKSLQSA-N
XLogP0.94
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-10-methoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 102067319
(4aS,5aR,8aS,13aS,15aR)-5a-hydroxy-11-methoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 162984769
(4aS,8aR,15bR)-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]quinolin-14-one
CID 134814445
(4aS,5aS,8aS,13aR,15aR,15bR)-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]quinolin-14-one
CID 162987396
12,20-dioxo-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile
CID 162933097
(1R,15E,22R)-12-oxa-8,18-diazaheptacyclo[16.5.2.01,19.02,7.08,23.011,22.016,21]pentacosa-2,4,6,15-tetraen-9-one
CID 59827878
12-oxa-8,18-diazaheptacyclo[16.5.2.01,19.02,7.08,23.011,22.016,21]pentacosa-2,4,6,15-tetraen-9-one
CID 5149800
(4aR,5aR,8aS,13aS,15aS,15bR)-6-methyl-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]quinolin-6-ium-14-one
CID 98052646
(4aR,5aS,8aS,13aS,15aS,15bR)-6-methyl-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]quinolin-6-ium-14-one iodide
CID 71455116
N-[(4aR,5aS,13aS,15aS,15bR)-14-oxo-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]quinolin-10-yl]benzamide
CID 3041791
(4aR,5aR,8aR,13aS,15aR,15bS)-10,11-dihydroxy-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]quinolin-14-one
CID 98474831
(4aR,5aS,8aR,13aS,15aS,15bR)-10-piperidin-1-yl-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]quinolin-14-one
CID 137347807

Frequently Asked Questions

What is the IUPAC name of (4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-4a,5,8,13a,15,15a,15b,16-octahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione?
The IUPAC name of (4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-4a,5,8,13a,15,15a,15b,16-octahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione (CID 57412269) is (4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-4a,5,8,13a,15,15a,15b,16-octahydro-2H-4,6-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,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-4a,5,8,13a,15,15a,15b,16-octahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione?
The canonical SMILES for (4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-4a,5,8,13a,15,15a,15b,16-octahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione is O=C1C[C@@H]2OCC=C3CN4C(=O)C[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@]46O.
What is the InChIKey of (4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-4a,5,8,13a,15,15a,15b,16-octahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione?
The InChIKey is CBNUTWOIYIEZGH-PMTQKSLQSA-N. The full InChI is InChI=1S/C21H20N2O4/c24-16-7-15-18-12-8-21(26)20(9-17(25)22(21)10-11(12)5-6-27-15)13-3-1-2-4-14(13)23(16)19(18)20/h1-5,12,15,18-19,26H,6-10H2/t12-,15-,18-,19-,20-,21+/m0/s1.
What are the key properties of (4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-4a,5,8,13a,15,15a,15b,16-octahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione?
(4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-4a,5,8,13a,15,15a,15b,16-octahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione has a molecular weight of 364.40 g/mol, XLogP of 0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aR,8aS,13aS,15aS,15bR)-5a-hydroxy-4a,5,8,13a,15,15a,15b,16-octahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione is sourced from PubChem (CID 57412269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).