(2R,3aS,8aS)-2-benzyl-1-[4-(2-methoxyethoxy)benzoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one

C26H32N2O4 — CID 129456307

IUPAC(2R,3aS,8aS)-2-benzyl-1-[4-(2-methoxyethoxy)benzoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
SMILESCOCCOc1ccc(C(=O)N2[C@H](Cc3ccccc3)C[C@]3(C)NC(=O)CCC[C@H]23)cc1
InChIInChI=1S/C26H32N2O4/c1-26-18-21(17-19-7-4-3-5-8-19)28(23(26)9-6-10-24(29)27-26)25(30)20-11-13-22(14-12-20)32-16-15-31-2/h3-5,7-8,11-14,21,23H,6,9-10,15-18H2,1-2H3,(H,27,29)/t21-,23+,26+/m1/s1
InChIKeyLKZMKLWFGALLQS-JJTGBXKASA-N
MW436.55 g/mol
LogP3.60
Rot. Bonds7

About (2R,3aS,8aS)-2-benzyl-1-[4-(2-methoxyethoxy)benzoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one

(2R,3aS,8aS)-2-benzyl-1-[4-(2-methoxyethoxy)benzoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one (PubChem CID 129456307) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is (2R,3aS,8aS)-2-benzyl-1-[4-(2-methoxyethoxy)benzoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one.

Molecular Properties

Compound Name(2R,3aS,8aS)-2-benzyl-1-[4-(2-methoxyethoxy)benzoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
PubChem CID129456307
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name(2R,3aS,8aS)-2-benzyl-1-[4-(2-methoxyethoxy)benzoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
SMILESCOCCOc1ccc(C(=O)N2[C@H](Cc3ccccc3)C[C@]3(C)NC(=O)CCC[C@H]23)cc1
InChIInChI=1S/C26H32N2O4/c1-26-18-21(17-19-7-4-3-5-8-19)28(23(26)9-6-10-24(29)27-26)25(30)20-11-13-22(14-12-20)32-16-15-31-2/h3-5,7-8,11-14,21,23H,6,9-10,15-18H2,1-2H3,(H,27,29)/t21-,23+,26+/m1/s1
InChIKeyLKZMKLWFGALLQS-JJTGBXKASA-N
XLogP3.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,3aS,9aS)-3a-methyl-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110145592
(2R,3aS,9aS)-2-benzyl-3a-methyl-1-(pyrazine-2-carbonyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110137128
(2R,3aS,9aS)-2-benzyl-3a-methyl-1-(2-pyridin-3-ylacetyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110138093
(2R,3aS,9aS)-2-benzyl-3a-methyl-1-(2-pyrazol-1-ylacetyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 155984070
7-[2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 110152892
(2R,3aS,8aS)-2-benzyl-3a-methyl-1-[4-(2-methylbenzimidazol-1-yl)butanoyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
CID 110076206
1-[2-[4-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 129458735
2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 155984545
(2S,3aS,8aS)-3a-methyl-1-(2-methylpyrazole-3-carbonyl)-2-phenyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
CID 110136919
2-[(2R,3aS,8aS)-2-benzyl-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 110152345
4-[4-(2-methoxyethoxy)benzoyl]-3-[(3-phenylphenyl)methyl]piperazin-2-one
CID 110250535
1-[4-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169345

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,8aS)-2-benzyl-1-[4-(2-methoxyethoxy)benzoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
The IUPAC name of (2R,3aS,8aS)-2-benzyl-1-[4-(2-methoxyethoxy)benzoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one (CID 129456307) is (2R,3aS,8aS)-2-benzyl-1-[4-(2-methoxyethoxy)benzoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one.
What is the SMILES notation for (2R,3aS,8aS)-2-benzyl-1-[4-(2-methoxyethoxy)benzoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
The canonical SMILES for (2R,3aS,8aS)-2-benzyl-1-[4-(2-methoxyethoxy)benzoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one is COCCOc1ccc(C(=O)N2[C@H](Cc3ccccc3)C[C@]3(C)NC(=O)CCC[C@H]23)cc1.
What is the InChIKey of (2R,3aS,8aS)-2-benzyl-1-[4-(2-methoxyethoxy)benzoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
The InChIKey is LKZMKLWFGALLQS-JJTGBXKASA-N. The full InChI is InChI=1S/C26H32N2O4/c1-26-18-21(17-19-7-4-3-5-8-19)28(23(26)9-6-10-24(29)27-26)25(30)20-11-13-22(14-12-20)32-16-15-31-2/h3-5,7-8,11-14,21,23H,6,9-10,15-18H2,1-2H3,(H,27,29)/t21-,23+,26+/m1/s1.
What are the key properties of (2R,3aS,8aS)-2-benzyl-1-[4-(2-methoxyethoxy)benzoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one?
(2R,3aS,8aS)-2-benzyl-1-[4-(2-methoxyethoxy)benzoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one has a molecular weight of 436.55 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,8aS)-2-benzyl-1-[4-(2-methoxyethoxy)benzoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one is sourced from PubChem (CID 129456307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).