(3aS,10bS)-2-methyl-8-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

C20H19F3N2O2 — CID 67167472

IUPAC(3aS,10bS)-2-methyl-8-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCN1C[C@@H]2CNC(=O)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc3[C@H]2C1
InChIInChI=1S/C20H19F3N2O2/c1-25-10-14-9-24-19(26)17-8-13(4-7-16(17)18(14)11-25)12-2-5-15(6-3-12)27-20(21,22)23/h2-8,14,18H,9-11H2,1H3,(H,24,26)/t14-,18-/m0/s1
InChIKeyFDVWLSQPEGHELK-KSSFIOAISA-N
MW376.38 g/mol
LogP3.64
Rot. Bonds2

About (3aS,10bS)-2-methyl-8-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

(3aS,10bS)-2-methyl-8-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 67167472) has the molecular formula C20H19F3N2O2 and a molecular weight of 376.38 g/mol. Its IUPAC name is (3aS,10bS)-2-methyl-8-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(3aS,10bS)-2-methyl-8-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID67167472
Molecular FormulaC20H19F3N2O2
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Name(3aS,10bS)-2-methyl-8-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCN1C[C@@H]2CNC(=O)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc3[C@H]2C1
InChIInChI=1S/C20H19F3N2O2/c1-25-10-14-9-24-19(26)17-8-13(4-7-16(17)18(14)11-25)12-2-5-15(6-3-12)27-20(21,22)23/h2-8,14,18H,9-11H2,1H3,(H,24,26)/t14-,18-/m0/s1
InChIKeyFDVWLSQPEGHELK-KSSFIOAISA-N
XLogP3.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,10bS)-2-methyl-8-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,10bS)-2-methyl-8-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of (3aS,10bS)-2-methyl-8-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (CID 67167472) is (3aS,10bS)-2-methyl-8-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for (3aS,10bS)-2-methyl-8-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for (3aS,10bS)-2-methyl-8-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is CN1C[C@@H]2CNC(=O)c3cc(-c4ccc(OC(F)(F)F)cc4)ccc3[C@H]2C1.
What is the InChIKey of (3aS,10bS)-2-methyl-8-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is FDVWLSQPEGHELK-KSSFIOAISA-N. The full InChI is InChI=1S/C20H19F3N2O2/c1-25-10-14-9-24-19(26)17-8-13(4-7-16(17)18(14)11-25)12-2-5-15(6-3-12)27-20(21,22)23/h2-8,14,18H,9-11H2,1H3,(H,24,26)/t14-,18-/m0/s1.
What are the key properties of (3aS,10bS)-2-methyl-8-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
(3aS,10bS)-2-methyl-8-[4-(trifluoromethoxy)phenyl]-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 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bS)-2-methyl-8-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 67167472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).