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

C22H20N6O4 — CID 122188332

IUPACethyl 4-[8-(1H-indazol-5-ylamino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate
SMILESCCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc5[nH]ncc5c4)c3cc21
InChIInChI=1S/C22H20N6O4/c1-2-31-20(29)4-3-7-28-18-9-15-17(10-19(18)32-22(28)30)23-12-24-21(15)26-14-5-6-16-13(8-14)11-25-27-16/h5-6,8-12H,2-4,7H2,1H3,(H,25,27)(H,23,24,26)
InChIKeyLMNADLXAOQFTMQ-UHFFFAOYSA-N
MW432.44 g/mol
LogP3.50
Rot. Bonds7

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

ethyl 4-[8-(1H-indazol-5-ylamino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate (PubChem CID 122188332) has the molecular formula C22H20N6O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is ethyl 4-[8-(1H-indazol-5-ylamino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[8-(1H-indazol-5-ylamino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate
PubChem CID122188332
Molecular FormulaC22H20N6O4
Molecular Weight432.44 g/mol
Exact Mass432.15
IUPAC Nameethyl 4-[8-(1H-indazol-5-ylamino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate
SMILESCCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc5[nH]ncc5c4)c3cc21
InChIInChI=1S/C22H20N6O4/c1-2-31-20(29)4-3-7-28-18-9-15-17(10-19(18)32-22(28)30)23-12-24-21(15)26-14-5-6-16-13(8-14)11-25-27-16/h5-6,8-12H,2-4,7H2,1H3,(H,25,27)(H,23,24,26)
InChIKeyLMNADLXAOQFTMQ-UHFFFAOYSA-N
XLogP3.50
TPSA127.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[8-(1H-indazol-5-ylamino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[8-(1H-indazol-5-ylamino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate?
The IUPAC name of ethyl 4-[8-(1H-indazol-5-ylamino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate (CID 122188332) is ethyl 4-[8-(1H-indazol-5-ylamino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[8-(1H-indazol-5-ylamino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[8-(1H-indazol-5-ylamino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate is CCOC(=O)CCCn1c(=O)oc2cc3ncnc(Nc4ccc5[nH]ncc5c4)c3cc21.
What is the InChIKey of ethyl 4-[8-(1H-indazol-5-ylamino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate?
The InChIKey is LMNADLXAOQFTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4/c1-2-31-20(29)4-3-7-28-18-9-15-17(10-19(18)32-22(28)30)23-12-24-21(15)26-14-5-6-16-13(8-14)11-25-27-16/h5-6,8-12H,2-4,7H2,1H3,(H,25,27)(H,23,24,26).
What are the key properties of ethyl 4-[8-(1H-indazol-5-ylamino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate?
ethyl 4-[8-(1H-indazol-5-ylamino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate has a molecular weight of 432.44 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[8-(1H-indazol-5-ylamino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate is sourced from PubChem (CID 122188332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).