1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]azetidine;4-naphthalen-2-yl-2-oxobutanamide

C28H31FN2O4 — CID 144811507

IUPAC1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]azetidine;4-naphthalen-2-yl-2-oxobutanamide
SMILESFc1cc(CCCN2CCC2)cc2c1OCCO2.NC(=O)C(=O)CCc1ccc2ccccc2c1
InChIInChI=1S/C14H18FNO2.C14H13NO2/c15-12-9-11(3-1-4-16-5-2-6-16)10-13-14(12)18-8-7-17-13;15-14(17)13(16)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h9-10H,1-8H2;1-5,7,9H,6,8H2,(H2,15,17)
InChIKeyCSWXTZJPHGDZIZ-UHFFFAOYSA-N
MW478.56 g/mol
LogP4.06
Rot. Bonds8

About 1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]azetidine;4-naphthalen-2-yl-2-oxobutanamide

1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]azetidine;4-naphthalen-2-yl-2-oxobutanamide (PubChem CID 144811507) has the molecular formula C28H31FN2O4 and a molecular weight of 478.56 g/mol. Its IUPAC name is 1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]azetidine;4-naphthalen-2-yl-2-oxobutanamide.

Molecular Properties

Compound Name1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]azetidine;4-naphthalen-2-yl-2-oxobutanamide
PubChem CID144811507
Molecular FormulaC28H31FN2O4
Molecular Weight478.56 g/mol
Exact Mass478.23
IUPAC Name1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]azetidine;4-naphthalen-2-yl-2-oxobutanamide
SMILESFc1cc(CCCN2CCC2)cc2c1OCCO2.NC(=O)C(=O)CCc1ccc2ccccc2c1
InChIInChI=1S/C14H18FNO2.C14H13NO2/c15-12-9-11(3-1-4-16-5-2-6-16)10-13-14(12)18-8-7-17-13;15-14(17)13(16)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h9-10H,1-8H2;1-5,7,9H,6,8H2,(H2,15,17)
InChIKeyCSWXTZJPHGDZIZ-UHFFFAOYSA-N
XLogP4.06
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-3-naphthalen-2-ylpropanamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine
CID 144811446
1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine;1-quinolin-2-ylpyrrolidine-3-carboxamide
CID 144840060
2,2-difluoro-2-[5-(4-fluorophenyl)thiophen-2-yl]acetamide;1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]pyrrolidine
CID 144811367
7-(3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxin-5-ol
CID 70919242
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;formaldehyde;4-phenoxybut-1-en-2-amine
CID 143786070
3-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol
CID 117325306
ethane;2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide;1-[3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propyl]pyrrolidine
CID 144811434
(2E)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyiminoacetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]azetidine
CID 144811301
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 117302752
2,2-difluoro-2-(5-fluoro-1-benzothiophen-2-yl)acetamide;1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine;ethane
CID 144811268
1-[3-(3-chloro-4-cyclopropyloxyphenyl)propyl]azetidine;(2E)-4-(6-fluoronaphthalen-2-yl)-2-hydroxyiminobutanamide
CID 144811493
1-(azetidin-1-yl)-3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine
CID 123365132

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]azetidine;4-naphthalen-2-yl-2-oxobutanamide?
The IUPAC name of 1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]azetidine;4-naphthalen-2-yl-2-oxobutanamide (CID 144811507) is 1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]azetidine;4-naphthalen-2-yl-2-oxobutanamide.
What is the SMILES notation for 1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]azetidine;4-naphthalen-2-yl-2-oxobutanamide?
The canonical SMILES for 1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]azetidine;4-naphthalen-2-yl-2-oxobutanamide is Fc1cc(CCCN2CCC2)cc2c1OCCO2.NC(=O)C(=O)CCc1ccc2ccccc2c1.
What is the InChIKey of 1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]azetidine;4-naphthalen-2-yl-2-oxobutanamide?
The InChIKey is CSWXTZJPHGDZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2.C14H13NO2/c15-12-9-11(3-1-4-16-5-2-6-16)10-13-14(12)18-8-7-17-13;15-14(17)13(16)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h9-10H,1-8H2;1-5,7,9H,6,8H2,(H2,15,17).
What are the key properties of 1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]azetidine;4-naphthalen-2-yl-2-oxobutanamide?
1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]azetidine;4-naphthalen-2-yl-2-oxobutanamide has a molecular weight of 478.56 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propyl]azetidine;4-naphthalen-2-yl-2-oxobutanamide is sourced from PubChem (CID 144811507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).