methyl 4-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C21H18FN3O5 — CID 168563511

IUPACmethyl 4-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc3nc(-c4cccc(F)c4)oc3c2)C(=O)N(CCO)C1
InChIInChI=1S/C21H18FN3O5/c1-29-21(28)15-11-25(7-8-26)20(27)18(15)23-14-5-6-16-17(10-14)30-19(24-16)12-3-2-4-13(22)9-12/h2-6,9-10,23,26H,7-8,11H2,1H3
InChIKeyKYNLAFRHBNUHIX-UHFFFAOYSA-N
MW411.39 g/mol
LogP2.31
Rot. Bonds6

About methyl 4-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168563511) has the molecular formula C21H18FN3O5 and a molecular weight of 411.39 g/mol. Its IUPAC name is methyl 4-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168563511
Molecular FormulaC21H18FN3O5
Molecular Weight411.39 g/mol
Exact Mass411.12
IUPAC Namemethyl 4-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc3nc(-c4cccc(F)c4)oc3c2)C(=O)N(CCO)C1
InChIInChI=1S/C21H18FN3O5/c1-29-21(28)15-11-25(7-8-26)20(27)18(15)23-14-5-6-16-17(10-14)30-19(24-16)12-3-2-4-13(22)9-12/h2-6,9-10,23,26H,7-8,11H2,1H3
InChIKeyKYNLAFRHBNUHIX-UHFFFAOYSA-N
XLogP2.31
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-(2-hydroxyethyl)-4-[[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565784
methyl 4-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564252
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 4-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564443
2-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]quinoline-4-carboxylic acid
CID 168565214
methyl 4-[[2-(4-ethylphenyl)benzotriazol-5-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563503
methyl 4-[3-(4-chlorophenyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565770
methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-2H-pyrrole-3-carboxylate
CID 168563506
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561
methyl 1-(2-hydroxyethyl)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565559
methyl 4-(4-fluoro-2-methoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565157
methyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560918

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168563511) is methyl 4-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc3nc(-c4cccc(F)c4)oc3c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is KYNLAFRHBNUHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O5/c1-29-21(28)15-11-25(7-8-26)20(27)18(15)23-14-5-6-16-17(10-14)30-19(24-16)12-3-2-4-13(22)9-12/h2-6,9-10,23,26H,7-8,11H2,1H3.
What are the key properties of methyl 4-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 411.39 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168563511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).