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

C18H16BrN3O3 — CID 142677240

IUPAC2-[4-(3-bromoanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol
SMILESOCCC1COc2cc3ncnc(Nc4cccc(Br)c4)c3cc2O1
InChIInChI=1S/C18H16BrN3O3/c19-11-2-1-3-12(6-11)22-18-14-7-17-16(8-15(14)20-10-21-18)24-9-13(25-17)4-5-23/h1-3,6-8,10,13,23H,4-5,9H2,(H,20,21,22)
InChIKeyNQQJLHLFPOLRHO-UHFFFAOYSA-N
MW402.25 g/mol
LogP3.66
Rot. Bonds4

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

2-[4-(3-bromoanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol (PubChem CID 142677240) has the molecular formula C18H16BrN3O3 and a molecular weight of 402.25 g/mol. Its IUPAC name is 2-[4-(3-bromoanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol.

Molecular Properties

Compound Name2-[4-(3-bromoanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol
PubChem CID142677240
Molecular FormulaC18H16BrN3O3
Molecular Weight402.25 g/mol
Exact Mass401.04
IUPAC Name2-[4-(3-bromoanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol
SMILESOCCC1COc2cc3ncnc(Nc4cccc(Br)c4)c3cc2O1
InChIInChI=1S/C18H16BrN3O3/c19-11-2-1-3-12(6-11)22-18-14-7-17-16(8-15(14)20-10-21-18)24-9-13(25-17)4-5-23/h1-3,6-8,10,13,23H,4-5,9H2,(H,20,21,22)
InChIKeyNQQJLHLFPOLRHO-UHFFFAOYSA-N
XLogP3.66
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(3-bromophenyl)-7-[2-(diethylamino)ethyl]-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 142677267
2-[4-(3-bromo-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol
CID 162532883
7-ethyl-N-(3-methylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 20747417
N-(3-chlorophenyl)-7-(2-pyrrolidin-1-ylethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 142677265
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-bromophenyl)-6,7-dimethylquinazolin-4-amine;dihydrate
CID 169427940
N-(3-chloro-4-fluorophenyl)-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 142677280
N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-phenylmethoxyethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine
CID 142677275
4-(3-bromo-2-fluoroanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-ol
CID 138513881
N-[4-(3-bromoanilino)-7-methylquinazolin-6-yl]acetamide
CID 143862897
CID 170622569
CID 170622569
4-(3-bromoanilino)-7-(111C)methoxyquinazolin-6-ol
CID 11142491

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromoanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol?
The IUPAC name of 2-[4-(3-bromoanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol (CID 142677240) is 2-[4-(3-bromoanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol.
What is the SMILES notation for 2-[4-(3-bromoanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol?
The canonical SMILES for 2-[4-(3-bromoanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol is OCCC1COc2cc3ncnc(Nc4cccc(Br)c4)c3cc2O1.
What is the InChIKey of 2-[4-(3-bromoanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol?
The InChIKey is NQQJLHLFPOLRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3/c19-11-2-1-3-12(6-11)22-18-14-7-17-16(8-15(14)20-10-21-18)24-9-13(25-17)4-5-23/h1-3,6-8,10,13,23H,4-5,9H2,(H,20,21,22).
What are the key properties of 2-[4-(3-bromoanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol?
2-[4-(3-bromoanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol has a molecular weight of 402.25 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromoanilino)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-7-yl]ethanol is sourced from PubChem (CID 142677240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).