1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(trihydroxymethoxy)quinazolin-6-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one

C21H16Cl2F2N4O5 — CID 167487742

IUPAC1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(trihydroxymethoxy)quinazolin-6-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CC(c2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC(O)(O)O)C1
InChIInChI=1S/C21H16Cl2F2N4O5/c1-9(24)20(30)29-6-10(7-29)11-4-12-15(5-16(11)34-21(31,32)33)26-8-27-19(12)28-14-3-2-13(22)17(23)18(14)25/h2-5,8,10,31-33H,1,6-7H2,(H,26,27,28)
InChIKeyRVEKPENIKYRZDR-UHFFFAOYSA-N
MW513.28 g/mol
LogP3.20
Rot. Bonds6

About 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(trihydroxymethoxy)quinazolin-6-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one

1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(trihydroxymethoxy)quinazolin-6-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 167487742) has the molecular formula C21H16Cl2F2N4O5 and a molecular weight of 513.28 g/mol. Its IUPAC name is 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(trihydroxymethoxy)quinazolin-6-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(trihydroxymethoxy)quinazolin-6-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one
PubChem CID167487742
Molecular FormulaC21H16Cl2F2N4O5
Molecular Weight513.28 g/mol
Exact Mass512.05
IUPAC Name1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(trihydroxymethoxy)quinazolin-6-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CC(c2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC(O)(O)O)C1
InChIInChI=1S/C21H16Cl2F2N4O5/c1-9(24)20(30)29-6-10(7-29)11-4-12-15(5-16(11)34-21(31,32)33)26-8-27-19(12)28-14-3-2-13(22)17(23)18(14)25/h2-5,8,10,31-33H,1,6-7H2,(H,26,27,28)
InChIKeyRVEKPENIKYRZDR-UHFFFAOYSA-N
XLogP3.20
TPSA128.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.28
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-[2-(dimethylamino)ethoxy]quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 167487570
1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167487871
1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]azetidin-1-yl]prop-2-en-1-one
CID 167487652
[4-(3,4-dichloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 86604092
1-[3-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methylprop-2-en-1-one
CID 25127390
[4-(3,4-dichloro-2-fluoroanilino)-6-iodoquinazolin-7-yl] acetate
CID 167487783
[4-(3,4-dichloro-2-fluoroanilino)quinazolin-6-yl] pyrrolidine-1-carboxylate
CID 166540122
sodium 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 54767761
6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(3,4-dichloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-amine
CID 160635211
1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one
CID 155267527
1-[(3R,4S)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-fluoropiperidin-1-yl]prop-2-en-1-one;hydrochloride
CID 162325377
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate
CID 166539808

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(trihydroxymethoxy)quinazolin-6-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(trihydroxymethoxy)quinazolin-6-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one (CID 167487742) is 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(trihydroxymethoxy)quinazolin-6-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(trihydroxymethoxy)quinazolin-6-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(trihydroxymethoxy)quinazolin-6-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CC(c2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC(O)(O)O)C1.
What is the InChIKey of 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(trihydroxymethoxy)quinazolin-6-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is RVEKPENIKYRZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F2N4O5/c1-9(24)20(30)29-6-10(7-29)11-4-12-15(5-16(11)34-21(31,32)33)26-8-27-19(12)28-14-3-2-13(22)17(23)18(14)25/h2-5,8,10,31-33H,1,6-7H2,(H,26,27,28).
What are the key properties of 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(trihydroxymethoxy)quinazolin-6-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one?
1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(trihydroxymethoxy)quinazolin-6-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 513.28 g/mol, XLogP of 3.20, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(trihydroxymethoxy)quinazolin-6-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 167487742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).