7-(2-bromoethoxy)-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

C16H18BrFN2O3S — CID 170749413

IUPAC7-(2-bromoethoxy)-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCOCC2)nc2cc(OCCBr)cc(F)c12
InChIInChI=1S/C16H18BrFN2O3S/c17-3-6-23-10-7-12(18)15-13(8-10)19-14(20-16(15)21)9-24-11-1-4-22-5-2-11/h7-8,11H,1-6,9H2,(H,19,20,21)
InChIKeyOHHWTNKCMPSJQO-UHFFFAOYSA-N
MW417.30 g/mol
LogP3.25
Rot. Bonds6

About 7-(2-bromoethoxy)-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

7-(2-bromoethoxy)-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (PubChem CID 170749413) has the molecular formula C16H18BrFN2O3S and a molecular weight of 417.30 g/mol. Its IUPAC name is 7-(2-bromoethoxy)-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-(2-bromoethoxy)-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
PubChem CID170749413
Molecular FormulaC16H18BrFN2O3S
Molecular Weight417.30 g/mol
Exact Mass416.02
IUPAC Name7-(2-bromoethoxy)-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCOCC2)nc2cc(OCCBr)cc(F)c12
InChIInChI=1S/C16H18BrFN2O3S/c17-3-6-23-10-7-12(18)15-13(8-10)19-14(20-16(15)21)9-24-11-1-4-22-5-2-11/h7-8,11H,1-6,9H2,(H,19,20,21)
InChIKeyOHHWTNKCMPSJQO-UHFFFAOYSA-N
XLogP3.25
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-bromoethoxy)-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 7-(2-bromoethoxy)-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (CID 170749413) is 7-(2-bromoethoxy)-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 7-(2-bromoethoxy)-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 7-(2-bromoethoxy)-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is O=c1[nH]c(CSC2CCOCC2)nc2cc(OCCBr)cc(F)c12.
What is the InChIKey of 7-(2-bromoethoxy)-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The InChIKey is OHHWTNKCMPSJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2O3S/c17-3-6-23-10-7-12(18)15-13(8-10)19-14(20-16(15)21)9-24-11-1-4-22-5-2-11/h7-8,11H,1-6,9H2,(H,19,20,21).
What are the key properties of 7-(2-bromoethoxy)-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
7-(2-bromoethoxy)-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one has a molecular weight of 417.30 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bromoethoxy)-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 170749413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).