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

C27H28N2O2 — CID 66821325

IUPAC(3aS,10bS)-2-benzyl-8-(2-phenylethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESO=C1NC[C@H]2CN(Cc3ccccc3)C[C@@H]2c2ccc(OCCc3ccccc3)cc21
InChIInChI=1S/C27H28N2O2/c30-27-25-15-23(31-14-13-20-7-3-1-4-8-20)11-12-24(25)26-19-29(18-22(26)16-28-27)17-21-9-5-2-6-10-21/h1-12,15,22,26H,13-14,16-19H2,(H,28,30)/t22-,26-/m0/s1
InChIKeyMVQGCFKJWRESGP-NVQXNPDNSA-N
MW412.53 g/mol
LogP4.27
Rot. Bonds6

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

(3aS,10bS)-2-benzyl-8-(2-phenylethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 66821325) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is (3aS,10bS)-2-benzyl-8-(2-phenylethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(3aS,10bS)-2-benzyl-8-(2-phenylethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID66821325
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name(3aS,10bS)-2-benzyl-8-(2-phenylethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESO=C1NC[C@H]2CN(Cc3ccccc3)C[C@@H]2c2ccc(OCCc3ccccc3)cc21
InChIInChI=1S/C27H28N2O2/c30-27-25-15-23(31-14-13-20-7-3-1-4-8-20)11-12-24(25)26-19-29(18-22(26)16-28-27)17-21-9-5-2-6-10-21/h1-12,15,22,26H,13-14,16-19H2,(H,28,30)/t22-,26-/m0/s1
InChIKeyMVQGCFKJWRESGP-NVQXNPDNSA-N
XLogP4.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,10bS)-2-benzyl-8-(2-phenylethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one 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
methyl (3aR,10bR)-2-benzyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxylate
CID 54673688
(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-7-(trifluoromethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821290
(3aR,10bR)-2-[(2-chlorophenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 54673487
(3aS,10bS)-8-methoxy-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67168448
(3aS)-2-[(2-methoxyphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67470775
(3aR,10bS)-8-[(2R)-1-phenylpropan-2-yl]oxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
CID 67166934
(3aR,10bS)-8-(2-methylpropoxy)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
CID 66818841

Frequently Asked Questions

What is the IUPAC name of (3aS,10bS)-2-benzyl-8-(2-phenylethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of (3aS,10bS)-2-benzyl-8-(2-phenylethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (CID 66821325) is (3aS,10bS)-2-benzyl-8-(2-phenylethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for (3aS,10bS)-2-benzyl-8-(2-phenylethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for (3aS,10bS)-2-benzyl-8-(2-phenylethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is O=C1NC[C@H]2CN(Cc3ccccc3)C[C@@H]2c2ccc(OCCc3ccccc3)cc21.
What is the InChIKey of (3aS,10bS)-2-benzyl-8-(2-phenylethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is MVQGCFKJWRESGP-NVQXNPDNSA-N. The full InChI is InChI=1S/C27H28N2O2/c30-27-25-15-23(31-14-13-20-7-3-1-4-8-20)11-12-24(25)26-19-29(18-22(26)16-28-27)17-21-9-5-2-6-10-21/h1-12,15,22,26H,13-14,16-19H2,(H,28,30)/t22-,26-/m0/s1.
What are the key properties of (3aS,10bS)-2-benzyl-8-(2-phenylethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
(3aS,10bS)-2-benzyl-8-(2-phenylethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 412.53 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bS)-2-benzyl-8-(2-phenylethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 66821325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).