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

C17H21NO2 — CID 139253576

IUPAC(9aS)-9a-(2-phenylethyl)-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione
SMILESO=C1CCCC(=O)[C@]2(CCc3ccccc3)CCCN12
InChIInChI=1S/C17H21NO2/c19-15-8-4-9-16(20)18-13-5-11-17(15,18)12-10-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13H2/t17-/m1/s1
InChIKeyNILZOVIPRCTAJY-QGZVFWFLSA-N
MW271.36 g/mol
LogP2.73
Rot. Bonds3

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

(9aS)-9a-(2-phenylethyl)-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione (PubChem CID 139253576) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (9aS)-9a-(2-phenylethyl)-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione.

Molecular Properties

Compound Name(9aS)-9a-(2-phenylethyl)-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione
PubChem CID139253576
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(9aS)-9a-(2-phenylethyl)-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione
SMILESO=C1CCCC(=O)[C@]2(CCc3ccccc3)CCCN12
InChIInChI=1S/C17H21NO2/c19-15-8-4-9-16(20)18-13-5-11-17(15,18)12-10-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13H2/t17-/m1/s1
InChIKeyNILZOVIPRCTAJY-QGZVFWFLSA-N
XLogP2.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (9aS)-9a-(2-phenylethyl)-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione?
The IUPAC name of (9aS)-9a-(2-phenylethyl)-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione (CID 139253576) is (9aS)-9a-(2-phenylethyl)-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione.
What is the SMILES notation for (9aS)-9a-(2-phenylethyl)-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione?
The canonical SMILES for (9aS)-9a-(2-phenylethyl)-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione is O=C1CCCC(=O)[C@]2(CCc3ccccc3)CCCN12.
What is the InChIKey of (9aS)-9a-(2-phenylethyl)-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione?
The InChIKey is NILZOVIPRCTAJY-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21NO2/c19-15-8-4-9-16(20)18-13-5-11-17(15,18)12-10-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13H2/t17-/m1/s1.
What are the key properties of (9aS)-9a-(2-phenylethyl)-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione?
(9aS)-9a-(2-phenylethyl)-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione has a molecular weight of 271.36 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-9a-(2-phenylethyl)-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione is sourced from PubChem (CID 139253576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).