(9aS)-9a-benzyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione

C16H19NO2 — CID 139253564

IUPAC(9aS)-9a-benzyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione
SMILESO=C1CCCC(=O)[C@@]2(Cc3ccccc3)CCCN12
InChIInChI=1S/C16H19NO2/c18-14-8-4-9-15(19)17-11-5-10-16(14,17)12-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2/t16-/m0/s1
InChIKeyUKSXPVNGXYRTHP-INIZCTEOSA-N
MW257.33 g/mol
LogP2.34
Rot. Bonds2

About (9aS)-9a-benzyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione

(9aS)-9a-benzyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione (PubChem CID 139253564) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (9aS)-9a-benzyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione.

Molecular Properties

Compound Name(9aS)-9a-benzyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione
PubChem CID139253564
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(9aS)-9a-benzyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione
SMILESO=C1CCCC(=O)[C@@]2(Cc3ccccc3)CCCN12
InChIInChI=1S/C16H19NO2/c18-14-8-4-9-15(19)17-11-5-10-16(14,17)12-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2/t16-/m0/s1
InChIKeyUKSXPVNGXYRTHP-INIZCTEOSA-N
XLogP2.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (9aS)-9a-benzyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9aS)-9a-benzyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione?
The IUPAC name of (9aS)-9a-benzyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione (CID 139253564) is (9aS)-9a-benzyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione.
What is the SMILES notation for (9aS)-9a-benzyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione?
The canonical SMILES for (9aS)-9a-benzyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione is O=C1CCCC(=O)[C@@]2(Cc3ccccc3)CCCN12.
What is the InChIKey of (9aS)-9a-benzyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione?
The InChIKey is UKSXPVNGXYRTHP-INIZCTEOSA-N. The full InChI is InChI=1S/C16H19NO2/c18-14-8-4-9-15(19)17-11-5-10-16(14,17)12-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2/t16-/m0/s1.
What are the key properties of (9aS)-9a-benzyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione?
(9aS)-9a-benzyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione has a molecular weight of 257.33 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-9a-benzyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione is sourced from PubChem (CID 139253564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).