4-[1-(3-methylphenyl)cyclobutanecarbonyl]-1,4-diazepan-2-one

C17H22N2O2 — CID 62897383

IUPAC4-[1-(3-methylphenyl)cyclobutanecarbonyl]-1,4-diazepan-2-one
SMILESCc1cccc(C2(C(=O)N3CCCNC(=O)C3)CCC2)c1
InChIInChI=1S/C17H22N2O2/c1-13-5-2-6-14(11-13)17(7-3-8-17)16(21)19-10-4-9-18-15(20)12-19/h2,5-6,11H,3-4,7-10,12H2,1H3,(H,18,20)
InChIKeyOCIZIFKTWDAINV-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.77
Rot. Bonds2

About 4-[1-(3-methylphenyl)cyclobutanecarbonyl]-1,4-diazepan-2-one

4-[1-(3-methylphenyl)cyclobutanecarbonyl]-1,4-diazepan-2-one (PubChem CID 62897383) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 4-[1-(3-methylphenyl)cyclobutanecarbonyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[1-(3-methylphenyl)cyclobutanecarbonyl]-1,4-diazepan-2-one
PubChem CID62897383
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name4-[1-(3-methylphenyl)cyclobutanecarbonyl]-1,4-diazepan-2-one
SMILESCc1cccc(C2(C(=O)N3CCCNC(=O)C3)CCC2)c1
InChIInChI=1S/C17H22N2O2/c1-13-5-2-6-14(11-13)17(7-3-8-17)16(21)19-10-4-9-18-15(20)12-19/h2,5-6,11H,3-4,7-10,12H2,1H3,(H,18,20)
InChIKeyOCIZIFKTWDAINV-UHFFFAOYSA-N
XLogP1.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methylphenyl)cyclobutanecarbonyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[1-(3-methylphenyl)cyclobutanecarbonyl]-1,4-diazepan-2-one (CID 62897383) is 4-[1-(3-methylphenyl)cyclobutanecarbonyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[1-(3-methylphenyl)cyclobutanecarbonyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[1-(3-methylphenyl)cyclobutanecarbonyl]-1,4-diazepan-2-one is Cc1cccc(C2(C(=O)N3CCCNC(=O)C3)CCC2)c1.
What is the InChIKey of 4-[1-(3-methylphenyl)cyclobutanecarbonyl]-1,4-diazepan-2-one?
The InChIKey is OCIZIFKTWDAINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-13-5-2-6-14(11-13)17(7-3-8-17)16(21)19-10-4-9-18-15(20)12-19/h2,5-6,11H,3-4,7-10,12H2,1H3,(H,18,20).
What are the key properties of 4-[1-(3-methylphenyl)cyclobutanecarbonyl]-1,4-diazepan-2-one?
4-[1-(3-methylphenyl)cyclobutanecarbonyl]-1,4-diazepan-2-one has a molecular weight of 286.38 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methylphenyl)cyclobutanecarbonyl]-1,4-diazepan-2-one is sourced from PubChem (CID 62897383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).