3-[6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]-1,3-oxazolidine-4-carboxylic acid

C25H26BrFN4O8 — CID 11628673

IUPAC3-[6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]-1,3-oxazolidine-4-carboxylic acid
SMILESCOc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC(O)CC(O)CC(=O)N1COCC1C(=O)O
InChIInChI=1S/C25H26BrFN4O8/c1-37-21-7-16-19(28-11-29-24(16)30-18-3-2-13(26)4-17(18)27)8-22(21)39-9-15(33)5-14(32)6-23(34)31-12-38-10-20(31)25(35)36/h2-4,7-8,11,14-15,20,32-33H,5-6,9-10,12H2,1H3,(H,35,36)(H,28,29,30)
InChIKeyQDINJYKODCXYGM-UHFFFAOYSA-N
MW609.41 g/mol
LogP2.43
Rot. Bonds11

About 3-[6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]-1,3-oxazolidine-4-carboxylic acid

3-[6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]-1,3-oxazolidine-4-carboxylic acid (PubChem CID 11628673) has the molecular formula C25H26BrFN4O8 and a molecular weight of 609.41 g/mol. Its IUPAC name is 3-[6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]-1,3-oxazolidine-4-carboxylic acid
PubChem CID11628673
Molecular FormulaC25H26BrFN4O8
Molecular Weight609.41 g/mol
Exact Mass608.09
IUPAC Name3-[6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]-1,3-oxazolidine-4-carboxylic acid
SMILESCOc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC(O)CC(O)CC(=O)N1COCC1C(=O)O
InChIInChI=1S/C25H26BrFN4O8/c1-37-21-7-16-19(28-11-29-24(16)30-18-3-2-13(26)4-17(18)27)8-22(21)39-9-15(33)5-14(32)6-23(34)31-12-38-10-20(31)25(35)36/h2-4,7-8,11,14-15,20,32-33H,5-6,9-10,12H2,1H3,(H,35,36)(H,28,29,30)
InChIKeyQDINJYKODCXYGM-UHFFFAOYSA-N
XLogP2.43
TPSA163.57 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.41
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid
CID 68530871
1-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-(1,3-thiazolidin-3-yl)propan-2-ol;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(oxiran-2-ylmethoxy)quinazolin-4-amine;1,3-thiazolidine
CID 157215871
N-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine
CID 157222571
5-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypentanamide;ethane
CID 145016655
N-(4-bromo-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10906322
6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 71573152
N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
CID 71244667
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(piperidin-1-ylmethoxy)quinazolin-4-amine;hydrochloride
CID 66608879
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-amine
CID 66874998
6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 71573031
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine;hydrochloride
CID 22625057
[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]piperidin-1-yl]methanetriol
CID 91054540

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of 3-[6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]-1,3-oxazolidine-4-carboxylic acid (CID 11628673) is 3-[6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for 3-[6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]-1,3-oxazolidine-4-carboxylic acid is COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC(O)CC(O)CC(=O)N1COCC1C(=O)O.
What is the InChIKey of 3-[6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is QDINJYKODCXYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrFN4O8/c1-37-21-7-16-19(28-11-29-24(16)30-18-3-2-13(26)4-17(18)27)8-22(21)39-9-15(33)5-14(32)6-23(34)31-12-38-10-20(31)25(35)36/h2-4,7-8,11,14-15,20,32-33H,5-6,9-10,12H2,1H3,(H,35,36)(H,28,29,30).
What are the key properties of 3-[6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]-1,3-oxazolidine-4-carboxylic acid?
3-[6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 609.41 g/mol, XLogP of 2.43, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3,5-dihydroxyhexanoyl]-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 11628673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).