(4-bromo-2-fluorophenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate

C20H18BrFN2O5 — CID 55456037

IUPAC(4-bromo-2-fluorophenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
SMILESCOc1cc2ncn(CCCC(=O)Oc3ccc(Br)cc3F)c(=O)c2cc1OC
InChIInChI=1S/C20H18BrFN2O5/c1-27-17-9-13-15(10-18(17)28-2)23-11-24(20(13)26)7-3-4-19(25)29-16-6-5-12(21)8-14(16)22/h5-6,8-11H,3-4,7H2,1-2H3
InChIKeyFTGBYWPYXYJJSY-UHFFFAOYSA-N
MW465.28 g/mol
LogP3.70
Rot. Bonds7

About (4-bromo-2-fluorophenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate

(4-bromo-2-fluorophenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate (PubChem CID 55456037) has the molecular formula C20H18BrFN2O5 and a molecular weight of 465.28 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
PubChem CID55456037
Molecular FormulaC20H18BrFN2O5
Molecular Weight465.28 g/mol
Exact Mass464.04
IUPAC Name(4-bromo-2-fluorophenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
SMILESCOc1cc2ncn(CCCC(=O)Oc3ccc(Br)cc3F)c(=O)c2cc1OC
InChIInChI=1S/C20H18BrFN2O5/c1-27-17-9-13-15(10-18(17)28-2)23-11-24(20(13)26)7-3-4-19(25)29-16-6-5-12(21)8-14(16)22/h5-6,8-11H,3-4,7H2,1-2H3
InChIKeyFTGBYWPYXYJJSY-UHFFFAOYSA-N
XLogP3.70
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.28
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,3,6-trimethylphenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 51476992
3-(4-chlorobutyl)-6,7-dimethoxyquinazolin-4-one
CID 22326633
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbutanamide
CID 46685244
methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-fluorobenzoate
CID 46519363
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[(4-fluorophenyl)methyl]-N-methylbutanamide
CID 46470686
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N'-[2-(4-fluorophenoxy)propanoyl]butanehydrazide
CID 46657662
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)butanamide
CID 51276831
[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55471462
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55498142
2-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoyl-propan-2-ylamino]acetic acid
CID 120581059
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55471286
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(2,2-diphenylethyl)butanamide
CID 46461895

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate?
The IUPAC name of (4-bromo-2-fluorophenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate (CID 55456037) is (4-bromo-2-fluorophenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate.
What is the SMILES notation for (4-bromo-2-fluorophenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate?
The canonical SMILES for (4-bromo-2-fluorophenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate is COc1cc2ncn(CCCC(=O)Oc3ccc(Br)cc3F)c(=O)c2cc1OC.
What is the InChIKey of (4-bromo-2-fluorophenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate?
The InChIKey is FTGBYWPYXYJJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O5/c1-27-17-9-13-15(10-18(17)28-2)23-11-24(20(13)26)7-3-4-19(25)29-16-6-5-12(21)8-14(16)22/h5-6,8-11H,3-4,7H2,1-2H3.
What are the key properties of (4-bromo-2-fluorophenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate?
(4-bromo-2-fluorophenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate has a molecular weight of 465.28 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate is sourced from PubChem (CID 55456037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).