4-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-1,4-diazepan-2-one

C16H20N2O2 — CID 65366624

IUPAC4-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-1,4-diazepan-2-one
SMILESO=C1CN(CC(=O)c2ccc3c(c2)CCC3)CCCN1
InChIInChI=1S/C16H20N2O2/c19-15(10-18-8-2-7-17-16(20)11-18)14-6-5-12-3-1-4-13(12)9-14/h5-6,9H,1-4,7-8,10-11H2,(H,17,20)
InChIKeyHOJJUTNRJZMLTN-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.18
Rot. Bonds3

About 4-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-1,4-diazepan-2-one

4-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-1,4-diazepan-2-one (PubChem CID 65366624) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-1,4-diazepan-2-one
PubChem CID65366624
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name4-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-1,4-diazepan-2-one
SMILESO=C1CN(CC(=O)c2ccc3c(c2)CCC3)CCCN1
InChIInChI=1S/C16H20N2O2/c19-15(10-18-8-2-7-17-16(20)11-18)14-6-5-12-3-1-4-13(12)9-14/h5-6,9H,1-4,7-8,10-11H2,(H,17,20)
InChIKeyHOJJUTNRJZMLTN-UHFFFAOYSA-N
XLogP1.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-2-one
CID 65366431
4-[2-(4-hydroxyphenyl)-2-oxoethyl]piperazin-2-one
CID 60680436
2-(4-ethylpiperazin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 93191615
1-(2,3-dihydro-1H-inden-5-yl)-2-(3-hydroxypyrrolidin-1-yl)ethanone
CID 62943961
1-(2,3-dihydro-1H-inden-5-yl)-2-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114679215
4-[2-(2,4-difluorophenyl)-2-oxoethyl]-1,4-diazepan-2-one
CID 65366677
2-(4-acetylpiperazin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 110368694
4-[2-(3-fluorophenyl)-2-oxoethyl]piperazin-2-one
CID 60680435
4-[2-(3-methylphenyl)-2-oxoethyl]piperazin-2-one
CID 62052117
4-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]-1,4-diazepan-2-one
CID 62897040
4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]piperazin-2-one
CID 60680385
1-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione
CID 91962402

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-1,4-diazepan-2-one (CID 65366624) is 4-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-1,4-diazepan-2-one is O=C1CN(CC(=O)c2ccc3c(c2)CCC3)CCCN1.
What is the InChIKey of 4-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-1,4-diazepan-2-one?
The InChIKey is HOJJUTNRJZMLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c19-15(10-18-8-2-7-17-16(20)11-18)14-6-5-12-3-1-4-13(12)9-14/h5-6,9H,1-4,7-8,10-11H2,(H,17,20).
What are the key properties of 4-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-1,4-diazepan-2-one?
4-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-1,4-diazepan-2-one has a molecular weight of 272.35 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65366624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).