(3aR,10bS)-8-[3-(2-hydroxyethyl)phenyl]-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one

C22H26N2O2 — CID 66820987

IUPAC(3aR,10bS)-8-[3-(2-hydroxyethyl)phenyl]-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
SMILESCN1C[C@@H]2CN(C)C(=O)c3cc(-c4cccc(CCO)c4)ccc3[C@H]2C1
InChIInChI=1S/C22H26N2O2/c1-23-12-18-13-24(2)22(26)20-11-17(6-7-19(20)21(18)14-23)16-5-3-4-15(10-16)8-9-25/h3-7,10-11,18,21,25H,8-9,12-14H2,1-2H3/t18-,21+/m1/s1
InChIKeyWMKWKFOBWOQDIM-NQIIRXRSSA-N
MW350.46 g/mol
LogP2.62
Rot. Bonds3

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

(3aR,10bS)-8-[3-(2-hydroxyethyl)phenyl]-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 66820987) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (3aR,10bS)-8-[3-(2-hydroxyethyl)phenyl]-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(3aR,10bS)-8-[3-(2-hydroxyethyl)phenyl]-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID66820987
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(3aR,10bS)-8-[3-(2-hydroxyethyl)phenyl]-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
SMILESCN1C[C@@H]2CN(C)C(=O)c3cc(-c4cccc(CCO)c4)ccc3[C@H]2C1
InChIInChI=1S/C22H26N2O2/c1-23-12-18-13-24(2)22(26)20-11-17(6-7-19(20)21(18)14-23)16-5-3-4-15(10-16)8-9-25/h3-7,10-11,18,21,25H,8-9,12-14H2,1-2H3/t18-,21+/m1/s1
InChIKeyWMKWKFOBWOQDIM-NQIIRXRSSA-N
XLogP2.62
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,10bS)-8-[3-(2-hydroxyethyl)phenyl]-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of (3aR,10bS)-8-[3-(2-hydroxyethyl)phenyl]-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one (CID 66820987) is (3aR,10bS)-8-[3-(2-hydroxyethyl)phenyl]-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for (3aR,10bS)-8-[3-(2-hydroxyethyl)phenyl]-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for (3aR,10bS)-8-[3-(2-hydroxyethyl)phenyl]-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one is CN1C[C@@H]2CN(C)C(=O)c3cc(-c4cccc(CCO)c4)ccc3[C@H]2C1.
What is the InChIKey of (3aR,10bS)-8-[3-(2-hydroxyethyl)phenyl]-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is WMKWKFOBWOQDIM-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-23-12-18-13-24(2)22(26)20-11-17(6-7-19(20)21(18)14-23)16-5-3-4-15(10-16)8-9-25/h3-7,10-11,18,21,25H,8-9,12-14H2,1-2H3/t18-,21+/m1/s1.
What are the key properties of (3aR,10bS)-8-[3-(2-hydroxyethyl)phenyl]-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
(3aR,10bS)-8-[3-(2-hydroxyethyl)phenyl]-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 350.46 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10bS)-8-[3-(2-hydroxyethyl)phenyl]-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 66820987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).