tert-butyl 6-fluoro-3-[2-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methyl]-1,3-benzoxazol-6-yl]indole-1-carboxylate

C24H21FN4O5 — CID 123498192

IUPACtert-butyl 6-fluoro-3-[2-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methyl]-1,3-benzoxazol-6-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc3nc(Cc4[nH]c(=O)[nH]c4O)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/h4-9,11,30H,10H2,1-3H3,(H2,27,28,31)
InChIKeySSFDFDUTKSCUAX-UHFFFAOYSA-N
MW464.45 g/mol
LogP4.68
Rot. Bonds3

About tert-butyl 6-fluoro-3-[2-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methyl]-1,3-benzoxazol-6-yl]indole-1-carboxylate

tert-butyl 6-fluoro-3-[2-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methyl]-1,3-benzoxazol-6-yl]indole-1-carboxylate (PubChem CID 123498192) has the molecular formula C24H21FN4O5 and a molecular weight of 464.45 g/mol. Its IUPAC name is tert-butyl 6-fluoro-3-[2-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methyl]-1,3-benzoxazol-6-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-3-[2-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methyl]-1,3-benzoxazol-6-yl]indole-1-carboxylate
PubChem CID123498192
Molecular FormulaC24H21FN4O5
Molecular Weight464.45 g/mol
Exact Mass464.15
IUPAC Nametert-butyl 6-fluoro-3-[2-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methyl]-1,3-benzoxazol-6-yl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc3nc(Cc4[nH]c(=O)[nH]c4O)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/h4-9,11,30H,10H2,1-3H3,(H2,27,28,31)
InChIKeySSFDFDUTKSCUAX-UHFFFAOYSA-N
XLogP4.68
TPSA126.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-3-[2-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methyl]-1,3-benzoxazol-6-yl]indole-1-carboxylate?
The IUPAC name of 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) is tert-butyl 6-fluoro-3-[2-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methyl]-1,3-benzoxazol-6-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-3-[2-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methyl]-1,3-benzoxazol-6-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-3-[2-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methyl]-1,3-benzoxazol-6-yl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2ccc3nc(Cc4[nH]c(=O)[nH]c4O)oc3c2)c2ccc(F)cc21.
What is the InChIKey of tert-butyl 6-fluoro-3-[2-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methyl]-1,3-benzoxazol-6-yl]indole-1-carboxylate?
The InChIKey is SSFDFDUTKSCUAX-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/h4-9,11,30H,10H2,1-3H3,(H2,27,28,31).
What are the key properties of tert-butyl 6-fluoro-3-[2-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methyl]-1,3-benzoxazol-6-yl]indole-1-carboxylate?
tert-butyl 6-fluoro-3-[2-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methyl]-1,3-benzoxazol-6-yl]indole-1-carboxylate has a molecular weight of 464.45 g/mol, XLogP of 4.68, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-3-[2-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methyl]-1,3-benzoxazol-6-yl]indole-1-carboxylate is sourced from PubChem (CID 123498192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).