1-(2-methylphenyl)-1,2,3,4,5,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-7-one

C15H20N2O — CID 71715934

IUPAC1-(2-methylphenyl)-1,2,3,4,5,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-7-one
SMILESCc1ccccc1C1NCCCN2C(=O)CCC12
InChIInChI=1S/C15H20N2O/c1-11-5-2-3-6-12(11)15-13-7-8-14(18)17(13)10-4-9-16-15/h2-3,5-6,13,15-16H,4,7-10H2,1H3
InChIKeyOTEPRPCLACJGJC-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.02
Rot. Bonds1

About 1-(2-methylphenyl)-1,2,3,4,5,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-7-one

1-(2-methylphenyl)-1,2,3,4,5,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-7-one (PubChem CID 71715934) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 1-(2-methylphenyl)-1,2,3,4,5,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-7-one.

Molecular Properties

Compound Name1-(2-methylphenyl)-1,2,3,4,5,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-7-one
PubChem CID71715934
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name1-(2-methylphenyl)-1,2,3,4,5,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-7-one
SMILESCc1ccccc1C1NCCCN2C(=O)CCC12
InChIInChI=1S/C15H20N2O/c1-11-5-2-3-6-12(11)15-13-7-8-14(18)17(13)10-4-9-16-15/h2-3,5-6,13,15-16H,4,7-10H2,1H3
InChIKeyOTEPRPCLACJGJC-UHFFFAOYSA-N
XLogP2.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-1,2,3,4,5,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-7-one?
The IUPAC name of 1-(2-methylphenyl)-1,2,3,4,5,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-7-one (CID 71715934) is 1-(2-methylphenyl)-1,2,3,4,5,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-7-one.
What is the SMILES notation for 1-(2-methylphenyl)-1,2,3,4,5,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-7-one?
The canonical SMILES for 1-(2-methylphenyl)-1,2,3,4,5,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-7-one is Cc1ccccc1C1NCCCN2C(=O)CCC12.
What is the InChIKey of 1-(2-methylphenyl)-1,2,3,4,5,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-7-one?
The InChIKey is OTEPRPCLACJGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-11-5-2-3-6-12(11)15-13-7-8-14(18)17(13)10-4-9-16-15/h2-3,5-6,13,15-16H,4,7-10H2,1H3.
What are the key properties of 1-(2-methylphenyl)-1,2,3,4,5,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-7-one?
1-(2-methylphenyl)-1,2,3,4,5,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-7-one has a molecular weight of 244.34 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-1,2,3,4,5,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-7-one is sourced from PubChem (CID 71715934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).