[4-(3,4-dichloro-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]methyl methanesulfonate

C18H14Cl2FN3O5S — CID 155680225

IUPAC[4-(3,4-dichloro-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1COc2cc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3cc2O1
InChIInChI=1S/C18H14Cl2FN3O5S/c1-30(25,26)28-7-9-6-27-14-5-13-10(4-15(14)29-9)18(23-8-22-13)24-12-3-2-11(19)16(20)17(12)21/h2-5,8-9H,6-7H2,1H3,(H,22,23,24)
InChIKeyJWYHYJUJHOBPCX-UHFFFAOYSA-N
MW474.30 g/mol
LogP3.94
Rot. Bonds5

About [4-(3,4-dichloro-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]methyl methanesulfonate

[4-(3,4-dichloro-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]methyl methanesulfonate (PubChem CID 155680225) has the molecular formula C18H14Cl2FN3O5S and a molecular weight of 474.30 g/mol. Its IUPAC name is [4-(3,4-dichloro-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-(3,4-dichloro-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]methyl methanesulfonate
PubChem CID155680225
Molecular FormulaC18H14Cl2FN3O5S
Molecular Weight474.30 g/mol
Exact Mass473.00
IUPAC Name[4-(3,4-dichloro-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1COc2cc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3cc2O1
InChIInChI=1S/C18H14Cl2FN3O5S/c1-30(25,26)28-7-9-6-27-14-5-13-10(4-15(14)29-9)18(23-8-22-13)24-12-3-2-11(19)16(20)17(12)21/h2-5,8-9H,6-7H2,1H3,(H,22,23,24)
InChIKeyJWYHYJUJHOBPCX-UHFFFAOYSA-N
XLogP3.94
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.30
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(3-bromo-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol
CID 162532883
[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] methanesulfonate
CID 72546141
CID 170622569
CID 170622569
[4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-yl] trifluoromethanesulfonate
CID 171852899
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
N-(3-chloro-4-fluorophenyl)-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 142677280
4-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine;hydrochloride
CID 174765218
N-(3-chloro-2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 138513770
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
[4-(3,4-dichloro-2-fluoroanilino)-6-iodoquinazolin-7-yl] acetate
CID 167487783
[(2R)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxypiperidin-1-yl]-1-oxopropan-2-yl] methanesulfonate
CID 72547383
7-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methoxy]-N-(3,4-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 66838545

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dichloro-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]methyl methanesulfonate?
The IUPAC name of [4-(3,4-dichloro-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]methyl methanesulfonate (CID 155680225) is [4-(3,4-dichloro-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]methyl methanesulfonate.
What is the SMILES notation for [4-(3,4-dichloro-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]methyl methanesulfonate?
The canonical SMILES for [4-(3,4-dichloro-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]methyl methanesulfonate is CS(=O)(=O)OCC1COc2cc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3cc2O1.
What is the InChIKey of [4-(3,4-dichloro-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]methyl methanesulfonate?
The InChIKey is JWYHYJUJHOBPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2FN3O5S/c1-30(25,26)28-7-9-6-27-14-5-13-10(4-15(14)29-9)18(23-8-22-13)24-12-3-2-11(19)16(20)17(12)21/h2-5,8-9H,6-7H2,1H3,(H,22,23,24).
What are the key properties of [4-(3,4-dichloro-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]methyl methanesulfonate?
[4-(3,4-dichloro-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]methyl methanesulfonate has a molecular weight of 474.30 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dichloro-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]methyl methanesulfonate is sourced from PubChem (CID 155680225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).