2-[4-(3-bromo-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol

C18H15BrFN3O3 — CID 162532883

IUPAC2-[4-(3-bromo-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol
SMILESOCCC1COc2cc3ncnc(Nc4cccc(Br)c4F)c3cc2O1
InChIInChI=1S/C18H15BrFN3O3/c19-12-2-1-3-13(17(12)20)23-18-11-6-16-15(7-14(11)21-9-22-18)25-8-10(26-16)4-5-24/h1-3,6-7,9-10,24H,4-5,8H2,(H,21,22,23)
InChIKeyKEDCVLIEMHLXDC-UHFFFAOYSA-N
MW420.24 g/mol
LogP3.80
Rot. Bonds4

About 2-[4-(3-bromo-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol

2-[4-(3-bromo-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol (PubChem CID 162532883) has the molecular formula C18H15BrFN3O3 and a molecular weight of 420.24 g/mol. Its IUPAC name is 2-[4-(3-bromo-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol.

Molecular Properties

Compound Name2-[4-(3-bromo-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol
PubChem CID162532883
Molecular FormulaC18H15BrFN3O3
Molecular Weight420.24 g/mol
Exact Mass419.03
IUPAC Name2-[4-(3-bromo-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol
SMILESOCCC1COc2cc3ncnc(Nc4cccc(Br)c4F)c3cc2O1
InChIInChI=1S/C18H15BrFN3O3/c19-12-2-1-3-13(17(12)20)23-18-11-6-16-15(7-14(11)21-9-22-18)25-8-10(26-16)4-5-24/h1-3,6-7,9-10,24H,4-5,8H2,(H,21,22,23)
InChIKeyKEDCVLIEMHLXDC-UHFFFAOYSA-N
XLogP3.80
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.24
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-(3-bromo-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol with MolForge

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Related Compounds

4-(3-bromo-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-ol
CID 138513881
2-[4-(3-bromoanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol
CID 142677240
N-(3-bromo-2-fluorophenyl)-7-[(1-methyl-1,6-diazaspiro[3.3]heptan-6-yl)methyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 174205342
(7S,8R)-N-(3-bromo-2-fluorophenyl)-7,8-dimethyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 138513793
CID 170622569
CID 170622569
N-(3-bromophenyl)-7-[2-(diethylamino)ethyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 142677267
2-[2-[4-(3-chloro-4-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethyl-(2-hydroxyethyl)amino]ethanol
CID 142677254
[4-(3,4-dichloro-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]methyl methanesulfonate
CID 155680225
7-ethyl-N-(3-methylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 20747417
[4-(3-bromo-2-fluoroanilino)-7-fluoroquinazolin-6-yl]-hydroxyazanium
CID 145347228
N-(3-chloro-2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 138513770
N-(3-chlorophenyl)-7-(2-pyrrolidin-1-ylethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 142677265

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol?
The IUPAC name of 2-[4-(3-bromo-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol (CID 162532883) is 2-[4-(3-bromo-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol.
What is the SMILES notation for 2-[4-(3-bromo-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol?
The canonical SMILES for 2-[4-(3-bromo-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol is OCCC1COc2cc3ncnc(Nc4cccc(Br)c4F)c3cc2O1.
What is the InChIKey of 2-[4-(3-bromo-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol?
The InChIKey is KEDCVLIEMHLXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN3O3/c19-12-2-1-3-13(17(12)20)23-18-11-6-16-15(7-14(11)21-9-22-18)25-8-10(26-16)4-5-24/h1-3,6-7,9-10,24H,4-5,8H2,(H,21,22,23).
What are the key properties of 2-[4-(3-bromo-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol?
2-[4-(3-bromo-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol has a molecular weight of 420.24 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol is sourced from PubChem (CID 162532883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).