1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea

C20H20FN3O4 — CID 7215821

IUPAC1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
SMILESO=C(NC[C@H]1COc2ccccc2O1)N[C@H]1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C20H20FN3O4/c21-13-5-7-15(8-6-13)24-11-14(9-19(24)25)23-20(26)22-10-16-12-27-17-3-1-2-4-18(17)28-16/h1-8,14,16H,9-12H2,(H2,22,23,26)/t14-,16-/m0/s1
InChIKeyYWWLKROGXSVNOH-HOCLYGCPSA-N
MW385.40 g/mol
LogP2.07
Rot. Bonds4

About 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7215821) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7215821
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Name1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
SMILESO=C(NC[C@H]1COc2ccccc2O1)N[C@H]1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C20H20FN3O4/c21-13-5-7-15(8-6-13)24-11-14(9-19(24)25)23-20(26)22-10-16-12-27-17-3-1-2-4-18(17)28-16/h1-8,14,16H,9-12H2,(H2,22,23,26)/t14-,16-/m0/s1
InChIKeyYWWLKROGXSVNOH-HOCLYGCPSA-N
XLogP2.07
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215038
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215237
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea
CID 138009909
1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 5057406
1-[(2-chlorophenyl)methyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 16819874
1-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(3-hydroxypropyl)urea
CID 43970296
1-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-[(2R)-2-hydroxypropyl]urea
CID 7547969
1-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 7215734
1-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-[(2-methoxyphenyl)methyl]urea
CID 16819877
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 7244288
1-cyclopentyl-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 43970310
1-cyclopentyl-3-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7548061

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea (CID 7215821) is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea is O=C(NC[C@H]1COc2ccccc2O1)N[C@H]1CC(=O)N(c2ccc(F)cc2)C1.
What is the InChIKey of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is YWWLKROGXSVNOH-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H20FN3O4/c21-13-5-7-15(8-6-13)24-11-14(9-19(24)25)23-20(26)22-10-16-12-27-17-3-1-2-4-18(17)28-16/h1-8,14,16H,9-12H2,(H2,22,23,26)/t14-,16-/m0/s1.
What are the key properties of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea?
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 385.40 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7215821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).