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

C21H24N2O — CID 67470909

IUPAC(3aS)-2-[(2,5-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCc1ccc(C)c(CN2CC3c4ccccc4C(=O)NC[C@H]3C2)c1
InChIInChI=1S/C21H24N2O/c1-14-7-8-15(2)16(9-14)11-23-12-17-10-22-21(24)19-6-4-3-5-18(19)20(17)13-23/h3-9,17,20H,10-13H2,1-2H3,(H,22,24)/t17-,20?/m0/s1
InChIKeyNKWOOWGVWMIRFY-DIMJTDRSSA-N
MW320.44 g/mol
LogP3.26
Rot. Bonds2

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

(3aS)-2-[(2,5-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 67470909) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is (3aS)-2-[(2,5-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(3aS)-2-[(2,5-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID67470909
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name(3aS)-2-[(2,5-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCc1ccc(C)c(CN2CC3c4ccccc4C(=O)NC[C@H]3C2)c1
InChIInChI=1S/C21H24N2O/c1-14-7-8-15(2)16(9-14)11-23-12-17-10-22-21(24)19-6-4-3-5-18(19)20(17)13-23/h3-9,17,20H,10-13H2,1-2H3,(H,22,24)/t17-,20?/m0/s1
InChIKeyNKWOOWGVWMIRFY-DIMJTDRSSA-N
XLogP3.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS)-2-[(2,5-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of (3aS)-2-[(2,5-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (CID 67470909) is (3aS)-2-[(2,5-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for (3aS)-2-[(2,5-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for (3aS)-2-[(2,5-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is Cc1ccc(C)c(CN2CC3c4ccccc4C(=O)NC[C@H]3C2)c1.
What is the InChIKey of (3aS)-2-[(2,5-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is NKWOOWGVWMIRFY-DIMJTDRSSA-N. The full InChI is InChI=1S/C21H24N2O/c1-14-7-8-15(2)16(9-14)11-23-12-17-10-22-21(24)19-6-4-3-5-18(19)20(17)13-23/h3-9,17,20H,10-13H2,1-2H3,(H,22,24)/t17-,20?/m0/s1.
What are the key properties of (3aS)-2-[(2,5-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
(3aS)-2-[(2,5-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 320.44 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2-[(2,5-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 67470909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).