3-[3-(3,4-dimethoxyphenyl)propanoyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one

C16H19NO5 — CID 10685995

IUPAC3-[3-(3,4-dimethoxyphenyl)propanoyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one
SMILESCOc1ccc(CCC(=O)N2CCC3OC3C2=O)cc1OC
InChIInChI=1S/C16H19NO5/c1-20-11-5-3-10(9-13(11)21-2)4-6-14(18)17-8-7-12-15(22-12)16(17)19/h3,5,9,12,15H,4,6-8H2,1-2H3
InChIKeyADMMSMMDSKVRQA-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.16
Rot. Bonds5

About 3-[3-(3,4-dimethoxyphenyl)propanoyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one

3-[3-(3,4-dimethoxyphenyl)propanoyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one (PubChem CID 10685995) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-[3-(3,4-dimethoxyphenyl)propanoyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name3-[3-(3,4-dimethoxyphenyl)propanoyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one
PubChem CID10685995
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name3-[3-(3,4-dimethoxyphenyl)propanoyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one
SMILESCOc1ccc(CCC(=O)N2CCC3OC3C2=O)cc1OC
InChIInChI=1S/C16H19NO5/c1-20-11-5-3-10(9-13(11)21-2)4-6-14(18)17-8-7-12-15(22-12)16(17)19/h3,5,9,12,15H,4,6-8H2,1-2H3
InChIKeyADMMSMMDSKVRQA-UHFFFAOYSA-N
XLogP1.16
TPSA68.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-2-one
CID 46937357
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3,4-dimethoxyphenyl)propan-1-one
CID 32612143
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110803723
3-(3,4-dimethoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95303102
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110801591
3-(3,4-dimethoxyphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 110743470
1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108533985
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110806425
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108534070
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-phenylacetamide
CID 108551307
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-3-methylbutanamide
CID 108549572
3-(3,4-dimethoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651867

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dimethoxyphenyl)propanoyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one?
The IUPAC name of 3-[3-(3,4-dimethoxyphenyl)propanoyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one (CID 10685995) is 3-[3-(3,4-dimethoxyphenyl)propanoyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 3-[3-(3,4-dimethoxyphenyl)propanoyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 3-[3-(3,4-dimethoxyphenyl)propanoyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one is COc1ccc(CCC(=O)N2CCC3OC3C2=O)cc1OC.
What is the InChIKey of 3-[3-(3,4-dimethoxyphenyl)propanoyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one?
The InChIKey is ADMMSMMDSKVRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-20-11-5-3-10(9-13(11)21-2)4-6-14(18)17-8-7-12-15(22-12)16(17)19/h3,5,9,12,15H,4,6-8H2,1-2H3.
What are the key properties of 3-[3-(3,4-dimethoxyphenyl)propanoyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one?
3-[3-(3,4-dimethoxyphenyl)propanoyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one has a molecular weight of 305.33 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dimethoxyphenyl)propanoyl]-7-oxa-3-azabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 10685995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).