3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1,2,3,5-tetrahydro-4,1-benzoxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid

C25H26N2O7 — CID 59988712

IUPAC3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1,2,3,5-tetrahydro-4,1-benzoxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid
SMILESO=C(O)CC(Cc1cc(OCCc2ccc3c(c2)NCCOC3)no1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H26N2O7/c28-25(29)12-19(17-3-4-22-23(11-17)33-15-32-22)10-20-13-24(27-34-20)31-7-5-16-1-2-18-14-30-8-6-26-21(18)9-16/h1-4,9,11,13,19,26H,5-8,10,12,14-15H2,(H,28,29)
InChIKeyBHBJHOZMUGAVRX-UHFFFAOYSA-N
MW466.49 g/mol
LogP3.77
Rot. Bonds9

About 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1,2,3,5-tetrahydro-4,1-benzoxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid

3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1,2,3,5-tetrahydro-4,1-benzoxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid (PubChem CID 59988712) has the molecular formula C25H26N2O7 and a molecular weight of 466.49 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1,2,3,5-tetrahydro-4,1-benzoxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1,2,3,5-tetrahydro-4,1-benzoxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid
PubChem CID59988712
Molecular FormulaC25H26N2O7
Molecular Weight466.49 g/mol
Exact Mass466.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1,2,3,5-tetrahydro-4,1-benzoxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid
SMILESO=C(O)CC(Cc1cc(OCCc2ccc3c(c2)NCCOC3)no1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H26N2O7/c28-25(29)12-19(17-3-4-22-23(11-17)33-15-32-22)10-20-13-24(27-34-20)31-7-5-16-1-2-18-14-30-8-6-26-21(18)9-16/h1-4,9,11,13,19,26H,5-8,10,12,14-15H2,(H,28,29)
InChIKeyBHBJHOZMUGAVRX-UHFFFAOYSA-N
XLogP3.77
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid
CID 10393477
ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propoxy]-1,2-oxazol-5-yl]butanoate
CID 59988681
3-phenyl-4-[3-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid
CID 91607357
CID 59988720
CID 59988720
3-(1,3-benzodioxol-5-yl)-4-[1-(4-chlorophenyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
CID 10347808
3-(1,3-benzodioxol-5-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1H-pyrazol-5-yl]butanoic acid
CID 10160963
ethyl (3S)-3-(1,3-benzodioxol-5-yl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate
CID 59981028
(3S)-3-(1,3-benzodioxol-5-yl)-4-[1-[(4-methyl-1,3-dioxetan-2-yl)methyl]-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
CID 67560790
3-(1,3-benzodioxol-5-yl)-4-[1-[2-(methylideneamino)ethyl]-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
CID 59981030
3-(1,3-benzodioxol-5-yl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid
CID 10226804
(3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid
CID 7096848
3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 10096029

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1,2,3,5-tetrahydro-4,1-benzoxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1,2,3,5-tetrahydro-4,1-benzoxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid (CID 59988712) is 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1,2,3,5-tetrahydro-4,1-benzoxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1,2,3,5-tetrahydro-4,1-benzoxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1,2,3,5-tetrahydro-4,1-benzoxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid is O=C(O)CC(Cc1cc(OCCc2ccc3c(c2)NCCOC3)no1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1,2,3,5-tetrahydro-4,1-benzoxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid?
The InChIKey is BHBJHOZMUGAVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7/c28-25(29)12-19(17-3-4-22-23(11-17)33-15-32-22)10-20-13-24(27-34-20)31-7-5-16-1-2-18-14-30-8-6-26-21(18)9-16/h1-4,9,11,13,19,26H,5-8,10,12,14-15H2,(H,28,29).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1,2,3,5-tetrahydro-4,1-benzoxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid?
3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1,2,3,5-tetrahydro-4,1-benzoxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid has a molecular weight of 466.49 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1,2,3,5-tetrahydro-4,1-benzoxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid is sourced from PubChem (CID 59988712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).