6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-(1-prop-2-enoylpiperidin-3-yl)quinazolin-4-one

C23H20ClF2N3O3 — CID 126491907

IUPAC6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-(1-prop-2-enoylpiperidin-3-yl)quinazolin-4-one
SMILESC=CC(=O)N1CCCC(n2cnc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc3c2=O)C1
InChIInChI=1S/C23H20ClF2N3O3/c1-3-18(30)28-9-5-6-13(11-28)29-12-27-22-14(23(29)31)10-15(24)19(21(22)26)20-16(25)7-4-8-17(20)32-2/h3-4,7-8,10,12-13H,1,5-6,9,11H2,2H3
InChIKeyOLSOVCLHFVEIQA-UHFFFAOYSA-N
MW459.88 g/mol
LogP4.35
Rot. Bonds4

About 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-(1-prop-2-enoylpiperidin-3-yl)quinazolin-4-one

6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-(1-prop-2-enoylpiperidin-3-yl)quinazolin-4-one (PubChem CID 126491907) has the molecular formula C23H20ClF2N3O3 and a molecular weight of 459.88 g/mol. Its IUPAC name is 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-(1-prop-2-enoylpiperidin-3-yl)quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-(1-prop-2-enoylpiperidin-3-yl)quinazolin-4-one
PubChem CID126491907
Molecular FormulaC23H20ClF2N3O3
Molecular Weight459.88 g/mol
Exact Mass459.12
IUPAC Name6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-(1-prop-2-enoylpiperidin-3-yl)quinazolin-4-one
SMILESC=CC(=O)N1CCCC(n2cnc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc3c2=O)C1
InChIInChI=1S/C23H20ClF2N3O3/c1-3-18(30)28-9-5-6-13(11-28)29-12-27-22-14(23(29)31)10-15(24)19(21(22)26)20-16(25)7-4-8-17(20)32-2/h3-4,7-8,10,12-13H,1,5-6,9,11H2,2H3
InChIKeyOLSOVCLHFVEIQA-UHFFFAOYSA-N
XLogP4.35
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.88
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 122602009
1-[3-[6-chloro-4-fluoro-5-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 135280348
1-[4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122601982
1-[4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118018865
3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-one;3-(azetidin-3-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-one;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-oxoquinazolin-3-yl]azetidine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-3-(1-prop-2-enoylazetidin-3-yl)quinazolin-4-one;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3H-quinazolin-4-one;prop-2-enoyl chloride;tribromoborane;2,2,2-trifluoroacetic acid
CID 158991526
1-[3-[6-(2-fluoro-6-methoxyphenyl)-2-methylindazol-3-yl]piperidin-1-yl]prop-2-en-1-one
CID 155667182
(3S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 122602117
1-[3-[6-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 135280472
tert-butyl (7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 159252985
tert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 129227034
[2-[6-chloro-8-fluoro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorophenoxy]methyl dihydrogen phosphate
CID 122602064
4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 122602157

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-(1-prop-2-enoylpiperidin-3-yl)quinazolin-4-one?
The IUPAC name of 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-(1-prop-2-enoylpiperidin-3-yl)quinazolin-4-one (CID 126491907) is 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-(1-prop-2-enoylpiperidin-3-yl)quinazolin-4-one.
What is the SMILES notation for 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-(1-prop-2-enoylpiperidin-3-yl)quinazolin-4-one?
The canonical SMILES for 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-(1-prop-2-enoylpiperidin-3-yl)quinazolin-4-one is C=CC(=O)N1CCCC(n2cnc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc3c2=O)C1.
What is the InChIKey of 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-(1-prop-2-enoylpiperidin-3-yl)quinazolin-4-one?
The InChIKey is OLSOVCLHFVEIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N3O3/c1-3-18(30)28-9-5-6-13(11-28)29-12-27-22-14(23(29)31)10-15(24)19(21(22)26)20-16(25)7-4-8-17(20)32-2/h3-4,7-8,10,12-13H,1,5-6,9,11H2,2H3.
What are the key properties of 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-(1-prop-2-enoylpiperidin-3-yl)quinazolin-4-one?
6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-(1-prop-2-enoylpiperidin-3-yl)quinazolin-4-one has a molecular weight of 459.88 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-(1-prop-2-enoylpiperidin-3-yl)quinazolin-4-one is sourced from PubChem (CID 126491907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).