N-(1,3-benzodioxol-4-ylmethyl)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine

C21H19FN2O4 — CID 56775490

IUPACN-(1,3-benzodioxol-4-ylmethyl)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine
SMILESFc1ccc(-c2cc(CC3(NCc4cccc5c4OCO5)COC3)no2)cc1
InChIInChI=1S/C21H19FN2O4/c22-16-6-4-14(5-7-16)19-8-17(24-28-19)9-21(11-25-12-21)23-10-15-2-1-3-18-20(15)27-13-26-18/h1-8,23H,9-13H2
InChIKeyFYDSOLNGPWGIOC-UHFFFAOYSA-N
MW382.39 g/mol
LogP3.31
Rot. Bonds6

About N-(1,3-benzodioxol-4-ylmethyl)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine

N-(1,3-benzodioxol-4-ylmethyl)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine (PubChem CID 56775490) has the molecular formula C21H19FN2O4 and a molecular weight of 382.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine
PubChem CID56775490
Molecular FormulaC21H19FN2O4
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine
SMILESFc1ccc(-c2cc(CC3(NCc4cccc5c4OCO5)COC3)no2)cc1
InChIInChI=1S/C21H19FN2O4/c22-16-6-4-14(5-7-16)19-8-17(24-28-19)9-21(11-25-12-21)23-10-15-2-1-3-18-20(15)27-13-26-18/h1-8,23H,9-13H2
InChIKeyFYDSOLNGPWGIOC-UHFFFAOYSA-N
XLogP3.31
TPSA65.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-4-ylmethyl)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine with MolForge

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-3-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine
CID 56775781
N-[(4-fluorophenyl)methyl]-3-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]oxetan-3-amine
CID 56775702
3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine
CID 71694078
3-[3-[[3-(furan-2-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]phenol
CID 56775736
N-[(2-methoxyphenyl)methyl]-3-[(5-pyridin-2-yl-1,2-oxazol-3-yl)methyl]oxetan-3-amine
CID 56775708
1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-fluorophenyl)methyl]methanamine
CID 61210593
N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline
CID 43583401
N-(1,3-benzodioxol-4-ylmethyl)-1-methylcyclopent-3-en-1-amine
CID 167922399
2-[3-[[3-(1,3-benzodioxol-5-ylmethylamino)oxetan-3-yl]methyl]-1,2-oxazol-5-yl]propan-2-ol
CID 138990899
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 81364742
2-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 30850612
2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-fluorophenol
CID 63068178

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine (CID 56775490) is N-(1,3-benzodioxol-4-ylmethyl)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine is Fc1ccc(-c2cc(CC3(NCc4cccc5c4OCO5)COC3)no2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine?
The InChIKey is FYDSOLNGPWGIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4/c22-16-6-4-14(5-7-16)19-8-17(24-28-19)9-21(11-25-12-21)23-10-15-2-1-3-18-20(15)27-13-26-18/h1-8,23H,9-13H2.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine?
N-(1,3-benzodioxol-4-ylmethyl)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine has a molecular weight of 382.39 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxetan-3-amine is sourced from PubChem (CID 56775490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).