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

C25H30ClN3O2 — CID 155984545

IUPAC2-[(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
SMILESC[C@]12C[C@@H](Cc3ccccc3)N(CC(=O)NCc3ccccc3Cl)[C@H]1CCCC(=O)N2
InChIInChI=1S/C25H30ClN3O2/c1-25-15-20(14-18-8-3-2-4-9-18)29(22(25)12-7-13-23(30)28-25)17-24(31)27-16-19-10-5-6-11-21(19)26/h2-6,8-11,20,22H,7,12-17H2,1H3,(H,27,31)(H,28,30)/t20-,22+,25+/m1/s1
InChIKeyAZXZLHQUNCRMRJ-KJWPAHLWSA-N
MW439.99 g/mol
LogP3.70
Rot. Bonds6

About 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

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 (PubChem CID 155984545) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID155984545
Molecular FormulaC25H30ClN3O2
Molecular Weight439.99 g/mol
Exact Mass439.20
IUPAC Name2-[(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
SMILESC[C@]12C[C@@H](Cc3ccccc3)N(CC(=O)NCc3ccccc3Cl)[C@H]1CCCC(=O)N2
InChIInChI=1S/C25H30ClN3O2/c1-25-15-20(14-18-8-3-2-4-9-18)29(22(25)12-7-13-23(30)28-25)17-24(31)27-16-19-10-5-6-11-21(19)26/h2-6,8-11,20,22H,7,12-17H2,1H3,(H,27,31)(H,28,30)/t20-,22+,25+/m1/s1
InChIKeyAZXZLHQUNCRMRJ-KJWPAHLWSA-N
XLogP3.70
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12C[C@@H](Cc3ccccc3)N(CC(=O)NCc3ccccc3Cl)[C@H]1CCCC(=O)N2.
What is the InChIKey of 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?
The InChIKey is AZXZLHQUNCRMRJ-KJWPAHLWSA-N. The full InChI is InChI=1S/C25H30ClN3O2/c1-25-15-20(14-18-8-3-2-4-9-18)29(22(25)12-7-13-23(30)28-25)17-24(31)27-16-19-10-5-6-11-21(19)26/h2-6,8-11,20,22H,7,12-17H2,1H3,(H,27,31)(H,28,30)/t20-,22+,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 439.99 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155984545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).