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

C21H24N2O — CID 66820966

IUPAC(3aS,10bS)-2-[(2,4-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCc1ccc(CN2C[C@@H]3CNC(=O)c4ccccc4[C@H]3C2)c(C)c1
InChIInChI=1S/C21H24N2O/c1-14-7-8-16(15(2)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
InChIKeyWCGNFKIPVVYHAD-PXNSSMCTSA-N
MW320.44 g/mol
LogP3.26
Rot. Bonds2

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

(3aS,10bS)-2-[(2,4-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 66820966) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is (3aS,10bS)-2-[(2,4-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(3aS,10bS)-2-[(2,4-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID66820966
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name(3aS,10bS)-2-[(2,4-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCc1ccc(CN2C[C@@H]3CNC(=O)c4ccccc4[C@H]3C2)c(C)c1
InChIInChI=1S/C21H24N2O/c1-14-7-8-16(15(2)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
InChIKeyWCGNFKIPVVYHAD-PXNSSMCTSA-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

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

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Related Compounds

(3aS)-2-[(2,5-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67470909
(3aR,10bR)-2-[(2-chlorophenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 54673487
(3aS)-2-[(2-methoxyphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67470775
(3aS,10bS)-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821521
(3aR,10bR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 54673491
(3aS,10bS)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67168093
(3S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770244
(3aS,6aS)-5-[(2-phenylphenyl)methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
CID 164689589
methyl (3aR,10bR)-2-benzyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxylate
CID 54673688
(3aS,10bS)-2-benzyl-8-(2-phenylethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821325
2-[1-[(2,4-dimethylphenyl)methyl]azetidin-3-yl]propanoic acid
CID 116684546
1-[(2,4-dimethylphenyl)methyl]-3-pyrrolidin-2-ylpiperidine
CID 60977609

Frequently Asked Questions

What is the IUPAC name of (3aS,10bS)-2-[(2,4-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of (3aS,10bS)-2-[(2,4-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (CID 66820966) is (3aS,10bS)-2-[(2,4-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for (3aS,10bS)-2-[(2,4-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for (3aS,10bS)-2-[(2,4-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is Cc1ccc(CN2C[C@@H]3CNC(=O)c4ccccc4[C@H]3C2)c(C)c1.
What is the InChIKey of (3aS,10bS)-2-[(2,4-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is WCGNFKIPVVYHAD-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H24N2O/c1-14-7-8-16(15(2)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,10bS)-2-[(2,4-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
(3aS,10bS)-2-[(2,4-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,10bS)-2-[(2,4-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 66820966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).