1-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea

C19H18FN3O4 — CID 42790444

IUPAC1-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea
SMILESCN(CC1CC(c2ccc3c(c2)OCO3)=NO1)C(=O)Nc1ccccc1F
InChIInChI=1S/C19H18FN3O4/c1-23(19(24)21-15-5-3-2-4-14(15)20)10-13-9-16(22-27-13)12-6-7-17-18(8-12)26-11-25-17/h2-8,13H,9-11H2,1H3,(H,21,24)
InChIKeyMPDXTWDQEMZEEP-UHFFFAOYSA-N
MW371.37 g/mol
LogP3.21
Rot. Bonds4

About 1-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea

1-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea (PubChem CID 42790444) has the molecular formula C19H18FN3O4 and a molecular weight of 371.37 g/mol. Its IUPAC name is 1-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea
PubChem CID42790444
Molecular FormulaC19H18FN3O4
Molecular Weight371.37 g/mol
Exact Mass371.13
IUPAC Name1-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea
SMILESCN(CC1CC(c2ccc3c(c2)OCO3)=NO1)C(=O)Nc1ccccc1F
InChIInChI=1S/C19H18FN3O4/c1-23(19(24)21-15-5-3-2-4-14(15)20)10-13-9-16(22-27-13)12-6-7-17-18(8-12)26-11-25-17/h2-8,13H,9-11H2,1H3,(H,21,24)
InChIKeyMPDXTWDQEMZEEP-UHFFFAOYSA-N
XLogP3.21
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N,3,3-trimethylbutanamide
CID 42666358
1-ethyl-3-(2-fluorophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 5201445
1-[(2,4-difluorophenyl)methyl]-3-(2-fluorophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 3285154
N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 42790080
3-(2-methoxyphenyl)-1-methyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42790434
1-methyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylurea
CID 42790422
N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-ethyl-2-methylpropanamide
CID 24715582
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-fluoro-N-methylbenzamide
CID 42816041
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea
CID 24612399
N-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-benzylcyclopentanecarboxamide
CID 42790060
1-[[(5R)-3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-tert-butyl-1-[(3-chlorophenyl)methyl]urea
CID 93308098
1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(2-fluorophenyl)methyl]-3-(2-methoxyphenyl)urea
CID 93308103

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea?
The IUPAC name of 1-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea (CID 42790444) is 1-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea.
What is the SMILES notation for 1-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea?
The canonical SMILES for 1-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea is CN(CC1CC(c2ccc3c(c2)OCO3)=NO1)C(=O)Nc1ccccc1F.
What is the InChIKey of 1-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea?
The InChIKey is MPDXTWDQEMZEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4/c1-23(19(24)21-15-5-3-2-4-14(15)20)10-13-9-16(22-27-13)12-6-7-17-18(8-12)26-11-25-17/h2-8,13H,9-11H2,1H3,(H,21,24).
What are the key properties of 1-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea?
1-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea has a molecular weight of 371.37 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-fluorophenyl)-1-methylurea is sourced from PubChem (CID 42790444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).