5-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2-oxazol-3-one

C18H23N3O3 — CID 70705404

IUPAC5-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2-oxazol-3-one
SMILESCc1ccccc1N1CCCN(C(=O)CCc2cc(=O)[nH]o2)CC1
InChIInChI=1S/C18H23N3O3/c1-14-5-2-3-6-16(14)20-9-4-10-21(12-11-20)18(23)8-7-15-13-17(22)19-24-15/h2-3,5-6,13H,4,7-12H2,1H3,(H,19,22)
InChIKeyIUCMDWUHXCHSJU-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.95
Rot. Bonds4

About 5-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2-oxazol-3-one

5-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2-oxazol-3-one (PubChem CID 70705404) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 5-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2-oxazol-3-one
PubChem CID70705404
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name5-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2-oxazol-3-one
SMILESCc1ccccc1N1CCCN(C(=O)CCc2cc(=O)[nH]o2)CC1
InChIInChI=1S/C18H23N3O3/c1-14-5-2-3-6-16(14)20-9-4-10-21(12-11-20)18(23)8-7-15-13-17(22)19-24-15/h2-3,5-6,13H,4,7-12H2,1H3,(H,19,22)
InChIKeyIUCMDWUHXCHSJU-UHFFFAOYSA-N
XLogP1.95
TPSA69.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one
CID 70764665
3-(2-aminophenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 120612041
3-(4-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 112803742
1-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]azepan-2-one
CID 70711022
5-methyl-1-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 70783415
4-(2-methylphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperazine-1-carboxamide
CID 18129548
6-methyl-5-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 70763117
2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 4741212
5-methyl-1-[4-(2-methylphenyl)piperazin-1-yl]hexane-1,4-dione
CID 121449060
5-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-1,2-oxazol-3-one
CID 118792873
3-(ethylamino)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 62834057
1-cyclopropyl-4-[4-(2-methylphenyl)piperazin-1-yl]butane-1,4-dione
CID 121449078

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2-oxazol-3-one?
The IUPAC name of 5-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2-oxazol-3-one (CID 70705404) is 5-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2-oxazol-3-one is Cc1ccccc1N1CCCN(C(=O)CCc2cc(=O)[nH]o2)CC1.
What is the InChIKey of 5-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2-oxazol-3-one?
The InChIKey is IUCMDWUHXCHSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-14-5-2-3-6-16(14)20-9-4-10-21(12-11-20)18(23)8-7-15-13-17(22)19-24-15/h2-3,5-6,13H,4,7-12H2,1H3,(H,19,22).
What are the key properties of 5-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2-oxazol-3-one?
5-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2-oxazol-3-one has a molecular weight of 329.40 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-1,2-oxazol-3-one is sourced from PubChem (CID 70705404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).