2-[8-(3-chloro-4-fluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate

C19H13BrClFN4O4 — CID 134133060

IUPAC2-[8-(3-chloro-4-fluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate
SMILESO=C(CBr)OCCn1c(=O)oc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIInChI=1S/C19H13BrClFN4O4/c20-8-17(27)29-4-3-26-15-6-11-14(7-16(15)30-19(26)28)23-9-24-18(11)25-10-1-2-13(22)12(21)5-10/h1-2,5-7,9H,3-4,8H2,(H,23,24,25)
InChIKeyYNPXWNQBZQDHOP-UHFFFAOYSA-N
MW495.69 g/mol
LogP4.01
Rot. Bonds6

About 2-[8-(3-chloro-4-fluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate

2-[8-(3-chloro-4-fluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate (PubChem CID 134133060) has the molecular formula C19H13BrClFN4O4 and a molecular weight of 495.69 g/mol. Its IUPAC name is 2-[8-(3-chloro-4-fluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate.

Molecular Properties

Compound Name2-[8-(3-chloro-4-fluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate
PubChem CID134133060
Molecular FormulaC19H13BrClFN4O4
Molecular Weight495.69 g/mol
Exact Mass493.98
IUPAC Name2-[8-(3-chloro-4-fluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate
SMILESO=C(CBr)OCCn1c(=O)oc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIInChI=1S/C19H13BrClFN4O4/c20-8-17(27)29-4-3-26-15-6-11-14(7-16(15)30-19(26)28)23-9-24-18(11)25-10-1-2-13(22)12(21)5-10/h1-2,5-7,9H,3-4,8H2,(H,23,24,25)
InChIKeyYNPXWNQBZQDHOP-UHFFFAOYSA-N
XLogP4.01
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.69
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[8-(3-chloro-4-fluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-chloroacetate
CID 134148374
2-[8-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate
CID 134133329
2-[8-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate
CID 134146163
ethyl 4-[8-(4-chloroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate
CID 122188320
ethyl 4-[8-[3-chloro-4-[(4-chlorophenyl)methoxy]anilino]-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate
CID 122188335
8-(3-chloro-4-fluoroanilino)-1-(1-methylpiperidin-4-yl)-[1,3]oxazolo[4,5-g]quinazolin-2-one
CID 141296538
ethyl 4-[2-oxo-8-(4-sulfamoylanilino)-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate
CID 122188324
[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea
CID 127048977
ethyl 5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypentanoate
CID 66755406
ethyl 4-[2-oxo-8-[4-(pyridin-2-ylmethoxy)anilino]-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate
CID 122188333
ethyl 6-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyhexanoate
CID 66755682
ethyl 2-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxyacetate
CID 66755921

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-chloro-4-fluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate?
The IUPAC name of 2-[8-(3-chloro-4-fluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate (CID 134133060) is 2-[8-(3-chloro-4-fluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate.
What is the SMILES notation for 2-[8-(3-chloro-4-fluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate?
The canonical SMILES for 2-[8-(3-chloro-4-fluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate is O=C(CBr)OCCn1c(=O)oc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21.
What is the InChIKey of 2-[8-(3-chloro-4-fluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate?
The InChIKey is YNPXWNQBZQDHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrClFN4O4/c20-8-17(27)29-4-3-26-15-6-11-14(7-16(15)30-19(26)28)23-9-24-18(11)25-10-1-2-13(22)12(21)5-10/h1-2,5-7,9H,3-4,8H2,(H,23,24,25).
What are the key properties of 2-[8-(3-chloro-4-fluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate?
2-[8-(3-chloro-4-fluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate has a molecular weight of 495.69 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-chloro-4-fluoroanilino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]ethyl 2-bromoacetate is sourced from PubChem (CID 134133060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).