ethyl 4-[8-(3,4-difluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate

C21H18F2N4O4 — CID 122188334

IUPACethyl 4-[8-(3,4-difluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate
SMILESCCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(F)c(F)c4)c3cc21
InChIInChI=1S/C21H18F2N4O4/c1-2-30-19(28)4-3-7-27-17-9-13-16(10-18(17)31-21(27)29)24-11-25-20(13)26-12-5-6-14(22)15(23)8-12/h5-6,8-11H,2-4,7H2,1H3,(H,24,25,26)
InChIKeyRJXNSBYIRVOGJX-UHFFFAOYSA-N
MW428.40 g/mol
LogP3.90
Rot. Bonds7

About ethyl 4-[8-(3,4-difluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate

ethyl 4-[8-(3,4-difluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate (PubChem CID 122188334) has the molecular formula C21H18F2N4O4 and a molecular weight of 428.40 g/mol. Its IUPAC name is ethyl 4-[8-(3,4-difluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[8-(3,4-difluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate
PubChem CID122188334
Molecular FormulaC21H18F2N4O4
Molecular Weight428.40 g/mol
Exact Mass428.13
IUPAC Nameethyl 4-[8-(3,4-difluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate
SMILESCCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(F)c(F)c4)c3cc21
InChIInChI=1S/C21H18F2N4O4/c1-2-30-19(28)4-3-7-27-17-9-13-16(10-18(17)31-21(27)29)24-11-25-20(13)26-12-5-6-14(22)15(23)8-12/h5-6,8-11H,2-4,7H2,1H3,(H,24,25,26)
InChIKeyRJXNSBYIRVOGJX-UHFFFAOYSA-N
XLogP3.90
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[8-(3,4-difluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate?
The IUPAC name of ethyl 4-[8-(3,4-difluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate (CID 122188334) is ethyl 4-[8-(3,4-difluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[8-(3,4-difluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[8-(3,4-difluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate is CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc(F)c(F)c4)c3cc21.
What is the InChIKey of ethyl 4-[8-(3,4-difluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate?
The InChIKey is RJXNSBYIRVOGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O4/c1-2-30-19(28)4-3-7-27-17-9-13-16(10-18(17)31-21(27)29)24-11-25-20(13)26-12-5-6-14(22)15(23)8-12/h5-6,8-11H,2-4,7H2,1H3,(H,24,25,26).
What are the key properties of ethyl 4-[8-(3,4-difluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate?
ethyl 4-[8-(3,4-difluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate has a molecular weight of 428.40 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[8-(3,4-difluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate is sourced from PubChem (CID 122188334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).