(4aR,5aS,8aR,13aS,15S,15aR,15bR)-15-amino-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

C21H23N3O2 — CID 155519552

IUPAC(4aR,5aS,8aR,13aS,15S,15aR,15bR)-15-amino-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
SMILESN[C@@H]1C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIInChI=1S/C21H23N3O2/c22-17-18-16-12-9-15-21(6-7-23(15)10-11(12)5-8-26-18)13-3-1-2-4-14(13)24(19(16)21)20(17)25/h1-5,12,15-19H,6-10,22H2/t12-,15-,16-,17-,18+,19-,21+/m0/s1
InChIKeyXHGQHKSZUGARHU-VJTNSULXSA-N
MW349.43 g/mol
LogP1.03
Rot. Bonds

About (4aR,5aS,8aR,13aS,15S,15aR,15bR)-15-amino-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,15S,15aR,15bR)-15-amino-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 155519552) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (4aR,5aS,8aR,13aS,15S,15aR,15bR)-15-amino-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,15S,15aR,15bR)-15-amino-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 CID155519552
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(4aR,5aS,8aR,13aS,15S,15aR,15bR)-15-amino-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
SMILESN[C@@H]1C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIInChI=1S/C21H23N3O2/c22-17-18-16-12-9-15-21(6-7-23(15)10-11(12)5-8-26-18)13-3-1-2-4-14(13)24(19(16)21)20(17)25/h1-5,12,15-19H,6-10,22H2/t12-,15-,16-,17-,18+,19-,21+/m0/s1
InChIKeyXHGQHKSZUGARHU-VJTNSULXSA-N
XLogP1.03
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.03
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,15S,15aR,15bR)-15-amino-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,15S,15aR,15bR)-15-amino-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,15S,15aR,15bR)-15-amino-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 155519552) is (4aR,5aS,8aR,13aS,15S,15aR,15bR)-15-amino-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,15S,15aR,15bR)-15-amino-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,15S,15aR,15bR)-15-amino-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 N[C@@H]1C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54.
What is the InChIKey of (4aR,5aS,8aR,13aS,15S,15aR,15bR)-15-amino-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 XHGQHKSZUGARHU-VJTNSULXSA-N. The full InChI is InChI=1S/C21H23N3O2/c22-17-18-16-12-9-15-21(6-7-23(15)10-11(12)5-8-26-18)13-3-1-2-4-14(13)24(19(16)21)20(17)25/h1-5,12,15-19H,6-10,22H2/t12-,15-,16-,17-,18+,19-,21+/m0/s1.
What are the key properties of (4aR,5aS,8aR,13aS,15S,15aR,15bR)-15-amino-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,15S,15aR,15bR)-15-amino-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 349.43 g/mol, XLogP of 1.03, 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,15S,15aR,15bR)-15-amino-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 155519552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).