(4aR,5aS,8aR,13aS,15aS,15bR)-10-hydroxy-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

C21H22N2O3 — CID 14556484

IUPAC(4aR,5aS,8aR,13aS,15aS,15bR)-10-hydroxy-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
SMILESO=C1C[C@@H]2OCC=C3CN4CC[C@]56c7cc(O)ccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIInChI=1S/C21H22N2O3/c24-12-1-2-15-14(7-12)21-4-5-22-10-11-3-6-26-16-9-18(25)23(15)20(21)19(16)13(11)8-17(21)22/h1-3,7,13,16-17,19-20,24H,4-6,8-10H2/t13-,16-,17-,19-,20-,21+/m0/s1
InChIKeyLTUSPDUPSHDPTN-FVWCLLPLSA-N
MW350.42 g/mol
LogP1.80
Rot. Bonds

About (4aR,5aS,8aR,13aS,15aS,15bR)-10-hydroxy-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

(4aR,5aS,8aR,13aS,15aS,15bR)-10-hydroxy-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 (PubChem CID 14556484) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (4aR,5aS,8aR,13aS,15aS,15bR)-10-hydroxy-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.

Molecular Properties

Compound Name(4aR,5aS,8aR,13aS,15aS,15bR)-10-hydroxy-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
PubChem CID14556484
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(4aR,5aS,8aR,13aS,15aS,15bR)-10-hydroxy-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
SMILESO=C1C[C@@H]2OCC=C3CN4CC[C@]56c7cc(O)ccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIInChI=1S/C21H22N2O3/c24-12-1-2-15-14(7-12)21-4-5-22-10-11-3-6-26-16-9-18(25)23(15)20(21)19(16)13(11)8-17(21)22/h1-3,7,13,16-17,19-20,24H,4-6,8-10H2/t13-,16-,17-,19-,20-,21+/m0/s1
InChIKeyLTUSPDUPSHDPTN-FVWCLLPLSA-N
XLogP1.80
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,5aS,8aR,13aS,15aS,15bR)-10-hydroxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,8aR,13aS,15aS,15bR)-10-hydroxy-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?
The IUPAC name of (4aR,5aS,8aR,13aS,15aS,15bR)-10-hydroxy-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 14556484) is (4aR,5aS,8aR,13aS,15aS,15bR)-10-hydroxy-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.
What is the SMILES notation for (4aR,5aS,8aR,13aS,15aS,15bR)-10-hydroxy-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?
The canonical SMILES for (4aR,5aS,8aR,13aS,15aS,15bR)-10-hydroxy-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 is O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7cc(O)ccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46.
What is the InChIKey of (4aR,5aS,8aR,13aS,15aS,15bR)-10-hydroxy-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?
The InChIKey is LTUSPDUPSHDPTN-FVWCLLPLSA-N. The full InChI is InChI=1S/C21H22N2O3/c24-12-1-2-15-14(7-12)21-4-5-22-10-11-3-6-26-16-9-18(25)23(15)20(21)19(16)13(11)8-17(21)22/h1-3,7,13,16-17,19-20,24H,4-6,8-10H2/t13-,16-,17-,19-,20-,21+/m0/s1.
What are the key properties of (4aR,5aS,8aR,13aS,15aS,15bR)-10-hydroxy-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?
(4aR,5aS,8aR,13aS,15aS,15bR)-10-hydroxy-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 has a molecular weight of 350.42 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aS,8aR,13aS,15aS,15bR)-10-hydroxy-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 is sourced from PubChem (CID 14556484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).