(3aR,10bS)-8-(2-methylpropoxy)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one

C16H22N2O2 — CID 66818841

IUPAC(3aR,10bS)-8-(2-methylpropoxy)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
SMILESCC(C)COc1ccc2c(c1)C(=O)NC[C@H]1CNC[C@H]21
InChIInChI=1S/C16H22N2O2/c1-10(2)9-20-12-3-4-13-14(5-12)16(19)18-7-11-6-17-8-15(11)13/h3-5,10-11,15,17H,6-9H2,1-2H3,(H,18,19)/t11-,15+/m1/s1
InChIKeyLPPKLQKKDDXZMU-ABAIWWIYSA-N
MW274.36 g/mol
LogP1.77
Rot. Bonds3

About (3aR,10bS)-8-(2-methylpropoxy)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one

(3aR,10bS)-8-(2-methylpropoxy)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 66818841) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (3aR,10bS)-8-(2-methylpropoxy)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(3aR,10bS)-8-(2-methylpropoxy)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID66818841
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(3aR,10bS)-8-(2-methylpropoxy)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
SMILESCC(C)COc1ccc2c(c1)C(=O)NC[C@H]1CNC[C@H]21
InChIInChI=1S/C16H22N2O2/c1-10(2)9-20-12-3-4-13-14(5-12)16(19)18-7-11-6-17-8-15(11)13/h3-5,10-11,15,17H,6-9H2,1-2H3,(H,18,19)/t11-,15+/m1/s1
InChIKeyLPPKLQKKDDXZMU-ABAIWWIYSA-N
XLogP1.77
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aR,10bS)-8-(2-methylpropoxy)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,10bS)-8-(2-methylpropoxy)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of (3aR,10bS)-8-(2-methylpropoxy)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one (CID 66818841) is (3aR,10bS)-8-(2-methylpropoxy)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for (3aR,10bS)-8-(2-methylpropoxy)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for (3aR,10bS)-8-(2-methylpropoxy)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one is CC(C)COc1ccc2c(c1)C(=O)NC[C@H]1CNC[C@H]21.
What is the InChIKey of (3aR,10bS)-8-(2-methylpropoxy)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is LPPKLQKKDDXZMU-ABAIWWIYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-10(2)9-20-12-3-4-13-14(5-12)16(19)18-7-11-6-17-8-15(11)13/h3-5,10-11,15,17H,6-9H2,1-2H3,(H,18,19)/t11-,15+/m1/s1.
What are the key properties of (3aR,10bS)-8-(2-methylpropoxy)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
(3aR,10bS)-8-(2-methylpropoxy)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 274.36 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10bS)-8-(2-methylpropoxy)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 66818841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).