(3aS,10bS)-2-benzyl-7-(trifluoromethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

C20H19F3N2O2 — CID 66821290

IUPAC(3aS,10bS)-2-benzyl-7-(trifluoromethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESO=C1NC[C@H]2CN(Cc3ccccc3)C[C@@H]2c2cccc(OC(F)(F)F)c21
InChIInChI=1S/C20H19F3N2O2/c21-20(22,23)27-17-8-4-7-15-16-12-25(10-13-5-2-1-3-6-13)11-14(16)9-24-19(26)18(15)17/h1-8,14,16H,9-12H2,(H,24,26)/t14-,16-/m0/s1
InChIKeyCBVFNUQBIWEDQT-HOCLYGCPSA-N
MW376.38 g/mol
LogP3.54
Rot. Bonds3

About (3aS,10bS)-2-benzyl-7-(trifluoromethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

(3aS,10bS)-2-benzyl-7-(trifluoromethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 66821290) has the molecular formula C20H19F3N2O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is (3aS,10bS)-2-benzyl-7-(trifluoromethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(3aS,10bS)-2-benzyl-7-(trifluoromethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID66821290
Molecular FormulaC20H19F3N2O2
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Name(3aS,10bS)-2-benzyl-7-(trifluoromethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESO=C1NC[C@H]2CN(Cc3ccccc3)C[C@@H]2c2cccc(OC(F)(F)F)c21
InChIInChI=1S/C20H19F3N2O2/c21-20(22,23)27-17-8-4-7-15-16-12-25(10-13-5-2-1-3-6-13)11-14(16)9-24-19(26)18(15)17/h1-8,14,16H,9-12H2,(H,24,26)/t14-,16-/m0/s1
InChIKeyCBVFNUQBIWEDQT-HOCLYGCPSA-N
XLogP3.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,10bS)-2-benzyl-7-(trifluoromethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one with MolForge

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Related Compounds

(3aS,10bS)-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821521
(3aS)-8-amino-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67470782
(3aS,10bR)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67166882
(3aS,10bS)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67168093
(3aS,10bS)-2-benzyl-8-(2-phenylethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821325
methyl (3aR,10bR)-2-benzyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxylate
CID 54673688
(3aR,10bR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 54673491
(3aS)-2-[(2-methoxyphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67470775
(3aR,10bR)-2-[(2-chlorophenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 54673487
(3aR,9bR)-2-benzyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
CID 11560014
(3aS,9bS)-2-benzyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
CID 69059901
(3aR,6aS)-5-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120661033

Frequently Asked Questions

What is the IUPAC name of (3aS,10bS)-2-benzyl-7-(trifluoromethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of (3aS,10bS)-2-benzyl-7-(trifluoromethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (CID 66821290) is (3aS,10bS)-2-benzyl-7-(trifluoromethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for (3aS,10bS)-2-benzyl-7-(trifluoromethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for (3aS,10bS)-2-benzyl-7-(trifluoromethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is O=C1NC[C@H]2CN(Cc3ccccc3)C[C@@H]2c2cccc(OC(F)(F)F)c21.
What is the InChIKey of (3aS,10bS)-2-benzyl-7-(trifluoromethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is CBVFNUQBIWEDQT-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H19F3N2O2/c21-20(22,23)27-17-8-4-7-15-16-12-25(10-13-5-2-1-3-6-13)11-14(16)9-24-19(26)18(15)17/h1-8,14,16H,9-12H2,(H,24,26)/t14-,16-/m0/s1.
What are the key properties of (3aS,10bS)-2-benzyl-7-(trifluoromethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
(3aS,10bS)-2-benzyl-7-(trifluoromethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 376.38 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bS)-2-benzyl-7-(trifluoromethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 66821290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).