1-[4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazolin-6-yl]ethanone

C24H19FIN3O2 — CID 89367136

IUPAC1-[4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazolin-6-yl]ethanone
SMILESCC(=O)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(CI)c3)c2c1
InChIInChI=1S/C24H19FIN3O2/c1-15(30)17-5-7-22-21(11-17)24(28-14-27-22)29-20-6-8-23(18(10-20)12-26)31-13-16-3-2-4-19(25)9-16/h2-11,14H,12-13H2,1H3,(H,27,28,29)
InChIKeyYOVIAYVEFPEHMK-UHFFFAOYSA-N
MW527.34 g/mol
LogP6.23
Rot. Bonds7

About 1-[4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazolin-6-yl]ethanone

1-[4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazolin-6-yl]ethanone (PubChem CID 89367136) has the molecular formula C24H19FIN3O2 and a molecular weight of 527.34 g/mol. Its IUPAC name is 1-[4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazolin-6-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazolin-6-yl]ethanone
PubChem CID89367136
Molecular FormulaC24H19FIN3O2
Molecular Weight527.34 g/mol
Exact Mass527.05
IUPAC Name1-[4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazolin-6-yl]ethanone
SMILESCC(=O)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(CI)c3)c2c1
InChIInChI=1S/C24H19FIN3O2/c1-15(30)17-5-7-22-21(11-17)24(28-14-27-22)29-20-6-8-23(18(10-20)12-26)31-13-16-3-2-4-19(25)9-16/h2-11,14H,12-13H2,1H3,(H,27,28,29)
InChIKeyYOVIAYVEFPEHMK-UHFFFAOYSA-N
XLogP6.23
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.34
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazoline-6-carboxylate
CID 89367137
1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]but-2-yn-1-one;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-iodoquinazolin-4-amine
CID 160736344
2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid
CID 141203089
[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid
CID 21071164
(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 24740099
N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-3-methylbut-2-enamide
CID 11562990
3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-yn-1-ol
CID 67504239
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-N-[2-(ethylamino)ethoxy]-C-prop-1-ynylcarbonimidoyl]quinazolin-4-amine
CID 87393882
5-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]quinazolin-6-yl]-N-hydroxyfuran-2-carboxamide
CID 143805213
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane
CID 171539522
1-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]prop-2-en-1-ol
CID 130348270
tert-butyl N-[2-[(E)-1-[4-[3-(iodomethyl)-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]ethylideneamino]oxyethyl]-N-methylcarbamate
CID 89367134

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazolin-6-yl]ethanone?
The IUPAC name of 1-[4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazolin-6-yl]ethanone (CID 89367136) is 1-[4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazolin-6-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazolin-6-yl]ethanone?
The canonical SMILES for 1-[4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazolin-6-yl]ethanone is CC(=O)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(CI)c3)c2c1.
What is the InChIKey of 1-[4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazolin-6-yl]ethanone?
The InChIKey is YOVIAYVEFPEHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FIN3O2/c1-15(30)17-5-7-22-21(11-17)24(28-14-27-22)29-20-6-8-23(18(10-20)12-26)31-13-16-3-2-4-19(25)9-16/h2-11,14H,12-13H2,1H3,(H,27,28,29).
What are the key properties of 1-[4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazolin-6-yl]ethanone?
1-[4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazolin-6-yl]ethanone has a molecular weight of 527.34 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazolin-6-yl]ethanone is sourced from PubChem (CID 89367136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).