2-(1-phenylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione

C17H22N2O2 — CID 79923579

IUPAC2-(1-phenylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESCCC(c1ccccc1)N1CCC(=O)N2CCCC2C1=O
InChIInChI=1S/C17H22N2O2/c1-2-14(13-7-4-3-5-8-13)19-12-10-16(20)18-11-6-9-15(18)17(19)21/h3-5,7-8,14-15H,2,6,9-12H2,1H3
InChIKeyGJWRFHSEOPYQON-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.36
Rot. Bonds3

About 2-(1-phenylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione

2-(1-phenylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 79923579) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-(1-phenylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name2-(1-phenylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
PubChem CID79923579
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name2-(1-phenylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESCCC(c1ccccc1)N1CCC(=O)N2CCCC2C1=O
InChIInChI=1S/C17H22N2O2/c1-2-14(13-7-4-3-5-8-13)19-12-10-16(20)18-11-6-9-15(18)17(19)21/h3-5,7-8,14-15H,2,6,9-12H2,1H3
InChIKeyGJWRFHSEOPYQON-UHFFFAOYSA-N
XLogP2.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 2-(1-phenylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (CID 79923579) is 2-(1-phenylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.
What is the SMILES notation for 2-(1-phenylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 2-(1-phenylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is CCC(c1ccccc1)N1CCC(=O)N2CCCC2C1=O.
What is the InChIKey of 2-(1-phenylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is GJWRFHSEOPYQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-2-14(13-7-4-3-5-8-13)19-12-10-16(20)18-11-6-9-15(18)17(19)21/h3-5,7-8,14-15H,2,6,9-12H2,1H3.
What are the key properties of 2-(1-phenylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
2-(1-phenylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 286.37 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylpropyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 79923579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).