tert-butyl 3-[2-[(2,5-dioxoimidazolidin-4-yl)methyl]-1,3-benzoxazol-6-yl]-6-fluoroindole-1-carboxylate

C24H21FN4O5 — CID 118382496

IUPACtert-butyl 3-[2-[(2,5-dioxoimidazolidin-4-yl)methyl]-1,3-benzoxazol-6-yl]-6-fluoroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc3nc(CC4NC(=O)NC4=O)oc3c2)c2ccc(F)cc21
InChIInChI=1S/C24H21FN4O5/c1-24(2,3)34-23(32)29-11-15(14-6-5-13(25)9-18(14)29)12-4-7-16-19(8-12)33-20(26-16)10-17-21(30)28-22(31)27-17/h4-9,11,17H,10H2,1-3H3,(H2,27,28,30,31)
InChIKeyUIXQCNNKFSQTNQ-UHFFFAOYSA-N
MW464.45 g/mol
LogP4.12
Rot. Bonds3

About tert-butyl 3-[2-[(2,5-dioxoimidazolidin-4-yl)methyl]-1,3-benzoxazol-6-yl]-6-fluoroindole-1-carboxylate

tert-butyl 3-[2-[(2,5-dioxoimidazolidin-4-yl)methyl]-1,3-benzoxazol-6-yl]-6-fluoroindole-1-carboxylate (PubChem CID 118382496) has the molecular formula C24H21FN4O5 and a molecular weight of 464.45 g/mol. Its IUPAC name is tert-butyl 3-[2-[(2,5-dioxoimidazolidin-4-yl)methyl]-1,3-benzoxazol-6-yl]-6-fluoroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(2,5-dioxoimidazolidin-4-yl)methyl]-1,3-benzoxazol-6-yl]-6-fluoroindole-1-carboxylate
PubChem CID118382496
Molecular FormulaC24H21FN4O5
Molecular Weight464.45 g/mol
Exact Mass464.15
IUPAC Nametert-butyl 3-[2-[(2,5-dioxoimidazolidin-4-yl)methyl]-1,3-benzoxazol-6-yl]-6-fluoroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc3nc(CC4NC(=O)NC4=O)oc3c2)c2ccc(F)cc21
InChIInChI=1S/C24H21FN4O5/c1-24(2,3)34-23(32)29-11-15(14-6-5-13(25)9-18(14)29)12-4-7-16-19(8-12)33-20(26-16)10-17-21(30)28-22(31)27-17/h4-9,11,17H,10H2,1-3H3,(H2,27,28,30,31)
InChIKeyUIXQCNNKFSQTNQ-UHFFFAOYSA-N
XLogP4.12
TPSA115.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze tert-butyl 3-[2-[(2,5-dioxoimidazolidin-4-yl)methyl]-1,3-benzoxazol-6-yl]-6-fluoroindole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-fluoro-3-[2-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methyl]-1,3-benzoxazol-6-yl]indole-1-carboxylate
CID 123498192
tert-butyl 6-fluoro-3-(1,1,3-trioxo-1,2-benzothiazol-5-yl)indole-1-carboxylate
CID 118382378
tert-butyl 3-(3-cyclopropyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate
CID 122529608
tert-butyl 3-(1,1-dihydroxy-2-methyl-3-oxo-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate
CID 118382698
tert-butyl 6-[2-[6-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 118382503
tert-butyl 3-[4-(tert-butylsulfamoyl)-3-[2-(methylamino)ethyl]phenyl]-6-fluoroindole-1-carboxylate
CID 135285789
tert-butyl 3-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,1-dihydroxy-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate
CID 122529572
tert-butyl 6-fluoro-3-methylindole-1-carboxylate
CID 45103063
tert-butyl 3-[5-amino-6-[(2-amino-2-oxoethyl)amino]-3-pyridinyl]-6-fluoroindole-1-carboxylate
CID 118293035
tert-butyl 3-[2-tert-butyl-1,1-dihydroxy-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate
CID 122529325
tert-butyl 3-[1,1-dihydroxy-3-methyl-2-(5-oxopyrrolidin-3-yl)-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate
CID 122529425
tert-butyl 6-fluoro-3-[3-methyl-2-(2-methylsulfonylethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate
CID 122529569

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(2,5-dioxoimidazolidin-4-yl)methyl]-1,3-benzoxazol-6-yl]-6-fluoroindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[(2,5-dioxoimidazolidin-4-yl)methyl]-1,3-benzoxazol-6-yl]-6-fluoroindole-1-carboxylate (CID 118382496) is tert-butyl 3-[2-[(2,5-dioxoimidazolidin-4-yl)methyl]-1,3-benzoxazol-6-yl]-6-fluoroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[(2,5-dioxoimidazolidin-4-yl)methyl]-1,3-benzoxazol-6-yl]-6-fluoroindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[(2,5-dioxoimidazolidin-4-yl)methyl]-1,3-benzoxazol-6-yl]-6-fluoroindole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2ccc3nc(CC4NC(=O)NC4=O)oc3c2)c2ccc(F)cc21.
What is the InChIKey of tert-butyl 3-[2-[(2,5-dioxoimidazolidin-4-yl)methyl]-1,3-benzoxazol-6-yl]-6-fluoroindole-1-carboxylate?
The InChIKey is UIXQCNNKFSQTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O5/c1-24(2,3)34-23(32)29-11-15(14-6-5-13(25)9-18(14)29)12-4-7-16-19(8-12)33-20(26-16)10-17-21(30)28-22(31)27-17/h4-9,11,17H,10H2,1-3H3,(H2,27,28,30,31).
What are the key properties of tert-butyl 3-[2-[(2,5-dioxoimidazolidin-4-yl)methyl]-1,3-benzoxazol-6-yl]-6-fluoroindole-1-carboxylate?
tert-butyl 3-[2-[(2,5-dioxoimidazolidin-4-yl)methyl]-1,3-benzoxazol-6-yl]-6-fluoroindole-1-carboxylate has a molecular weight of 464.45 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[(2,5-dioxoimidazolidin-4-yl)methyl]-1,3-benzoxazol-6-yl]-6-fluoroindole-1-carboxylate is sourced from PubChem (CID 118382496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).