methyl (3aR,10bR)-2-benzyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxylate

C21H22N2O3 — CID 54673688

IUPACmethyl (3aR,10bR)-2-benzyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)NC[C@@H]1CN(Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C21H22N2O3/c1-26-21(25)15-7-8-17-18(9-15)20(24)22-10-16-12-23(13-19(16)17)11-14-5-3-2-4-6-14/h2-9,16,19H,10-13H2,1H3,(H,22,24)/t16-,19-/m1/s1
InChIKeyCHXVJUOONGIDSU-VQIMIIECSA-N
MW350.42 g/mol
LogP2.43
Rot. Bonds3

About methyl (3aR,10bR)-2-benzyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxylate

methyl (3aR,10bR)-2-benzyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxylate (PubChem CID 54673688) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl (3aR,10bR)-2-benzyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,10bR)-2-benzyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxylate
PubChem CID54673688
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Namemethyl (3aR,10bR)-2-benzyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)NC[C@@H]1CN(Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C21H22N2O3/c1-26-21(25)15-7-8-17-18(9-15)20(24)22-10-16-12-23(13-19(16)17)11-14-5-3-2-4-6-14/h2-9,16,19H,10-13H2,1H3,(H,22,24)/t16-,19-/m1/s1
InChIKeyCHXVJUOONGIDSU-VQIMIIECSA-N
XLogP2.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3aR,10bR)-2-benzyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxylate with MolForge

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Related Compounds

(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)-8-amino-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67470782
(3aS,10bS)-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821521
(3aS,10bS)-2-benzyl-8-(2-phenylethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821325
(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
(3aS,10bS)-2-benzyl-7-(trifluoromethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821290
(3aS,10bS)-8-chloro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;(2S,3S)-2,3-dibenzoyloxybutanedioic acid
CID 54675189
methyl 2-(1-benzyl-4-cyanopyrrolidin-3-yl)-5-chlorobenzoate
CID 66818981
(3aR,10bR)-2-[(2-chlorophenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 54673487
methyl 4-[[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]amino]benzoate
CID 24783887

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,10bR)-2-benzyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxylate?
The IUPAC name of methyl (3aR,10bR)-2-benzyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxylate (CID 54673688) is methyl (3aR,10bR)-2-benzyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxylate.
What is the SMILES notation for methyl (3aR,10bR)-2-benzyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxylate?
The canonical SMILES for methyl (3aR,10bR)-2-benzyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxylate is COC(=O)c1ccc2c(c1)C(=O)NC[C@@H]1CN(Cc3ccccc3)C[C@@H]21.
What is the InChIKey of methyl (3aR,10bR)-2-benzyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxylate?
The InChIKey is CHXVJUOONGIDSU-VQIMIIECSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-26-21(25)15-7-8-17-18(9-15)20(24)22-10-16-12-23(13-19(16)17)11-14-5-3-2-4-6-14/h2-9,16,19H,10-13H2,1H3,(H,22,24)/t16-,19-/m1/s1.
What are the key properties of methyl (3aR,10bR)-2-benzyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxylate?
methyl (3aR,10bR)-2-benzyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,10bR)-2-benzyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxylate is sourced from PubChem (CID 54673688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).