(3aR,10bR)-2-[(2-chlorophenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

C19H19ClN2O — CID 54673487

IUPAC(3aR,10bR)-2-[(2-chlorophenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESO=C1NC[C@@H]2CN(Cc3ccccc3Cl)C[C@H]2c2ccccc21
InChIInChI=1S/C19H19ClN2O/c20-18-8-4-1-5-13(18)10-22-11-14-9-21-19(23)16-7-3-2-6-15(16)17(14)12-22/h1-8,14,17H,9-12H2,(H,21,23)/t14-,17-/m1/s1
InChIKeyYSRQJPBUDRXYSV-RHSMWYFYSA-N
MW326.83 g/mol
LogP3.30
Rot. Bonds2

About (3aR,10bR)-2-[(2-chlorophenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

(3aR,10bR)-2-[(2-chlorophenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 54673487) has the molecular formula C19H19ClN2O and a molecular weight of 326.83 g/mol. Its IUPAC name is (3aR,10bR)-2-[(2-chlorophenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(3aR,10bR)-2-[(2-chlorophenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID54673487
Molecular FormulaC19H19ClN2O
Molecular Weight326.83 g/mol
Exact Mass326.12
IUPAC Name(3aR,10bR)-2-[(2-chlorophenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESO=C1NC[C@@H]2CN(Cc3ccccc3Cl)C[C@H]2c2ccccc21
InChIInChI=1S/C19H19ClN2O/c20-18-8-4-1-5-13(18)10-22-11-14-9-21-19(23)16-7-3-2-6-15(16)17(14)12-22/h1-8,14,17H,9-12H2,(H,21,23)/t14-,17-/m1/s1
InChIKeyYSRQJPBUDRXYSV-RHSMWYFYSA-N
XLogP3.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,10bR)-2-[(2-chlorophenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of (3aR,10bR)-2-[(2-chlorophenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (CID 54673487) is (3aR,10bR)-2-[(2-chlorophenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for (3aR,10bR)-2-[(2-chlorophenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for (3aR,10bR)-2-[(2-chlorophenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is O=C1NC[C@@H]2CN(Cc3ccccc3Cl)C[C@H]2c2ccccc21.
What is the InChIKey of (3aR,10bR)-2-[(2-chlorophenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is YSRQJPBUDRXYSV-RHSMWYFYSA-N. The full InChI is InChI=1S/C19H19ClN2O/c20-18-8-4-1-5-13(18)10-22-11-14-9-21-19(23)16-7-3-2-6-15(16)17(14)12-22/h1-8,14,17H,9-12H2,(H,21,23)/t14-,17-/m1/s1.
What are the key properties of (3aR,10bR)-2-[(2-chlorophenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
(3aR,10bR)-2-[(2-chlorophenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 326.83 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10bR)-2-[(2-chlorophenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 54673487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).