4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazoline

C22H20ClF2N3O5 — CID 155767973

IUPAC4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazoline
SMILESCOc1cc(OC2CCN(C)CC2(F)F)c2c(Oc3c(Cl)ccc4c3OCO4)ncnc2c1
InChIInChI=1S/C22H20ClF2N3O5/c1-28-6-5-17(22(24,25)9-28)32-16-8-12(29-2)7-14-18(16)21(27-10-26-14)33-19-13(23)3-4-15-20(19)31-11-30-15/h3-4,7-8,10,17H,5-6,9,11H2,1-2H3
InChIKeyUFEQNIDSLOVPAW-UHFFFAOYSA-N
MW479.87 g/mol
LogP4.53
Rot. Bonds5

About 4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazoline

4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazoline (PubChem CID 155767973) has the molecular formula C22H20ClF2N3O5 and a molecular weight of 479.87 g/mol. Its IUPAC name is 4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazoline.

Molecular Properties

Compound Name4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazoline
PubChem CID155767973
Molecular FormulaC22H20ClF2N3O5
Molecular Weight479.87 g/mol
Exact Mass479.11
IUPAC Name4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazoline
SMILESCOc1cc(OC2CCN(C)CC2(F)F)c2c(Oc3c(Cl)ccc4c3OCO4)ncnc2c1
InChIInChI=1S/C22H20ClF2N3O5/c1-28-6-5-17(22(24,25)9-28)32-16-8-12(29-2)7-14-18(16)21(27-10-26-14)33-19-13(23)3-4-15-20(19)31-11-30-15/h3-4,7-8,10,17H,5-6,9,11H2,1-2H3
InChIKeyUFEQNIDSLOVPAW-UHFFFAOYSA-N
XLogP4.53
TPSA75.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.87
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-chloro-5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazoline
CID 146181446
5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoro-1,3-benzodioxol-4-yl)-7-(trideuteriomethoxy)quinazolin-4-amine
CID 155767972
[4-chloro-3-[[5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-yl]amino]-2-methylphenoxy]methanol
CID 167056614
4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazoline
CID 10163244
5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[4-[(6-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]-3-methylphenyl]-7-methoxyquinazolin-4-amine
CID 159238838
4-chloro-5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-6-propan-2-yloxyquinazoline
CID 146510078
N-(5-chloronaphthalen-1-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride
CID 22140771
N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)phenyl]-5-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxypyrido[3,4-d]pyrimidin-4-amine
CID 166739542
N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]quinazolin-4-amine
CID 173003015
5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-fluoro-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine
CID 155482989
6-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[2-fluoro-3-(2-trimethylsilylethynyl)phenyl]-7-methoxyquinazolin-4-amine
CID 170672739
5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-(tetrazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrido[3,4-d]pyrimidin-4-amine
CID 166739575

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazoline?
The IUPAC name of 4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazoline (CID 155767973) is 4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazoline.
What is the SMILES notation for 4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazoline?
The canonical SMILES for 4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazoline is COc1cc(OC2CCN(C)CC2(F)F)c2c(Oc3c(Cl)ccc4c3OCO4)ncnc2c1.
What is the InChIKey of 4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazoline?
The InChIKey is UFEQNIDSLOVPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N3O5/c1-28-6-5-17(22(24,25)9-28)32-16-8-12(29-2)7-14-18(16)21(27-10-26-14)33-19-13(23)3-4-15-20(19)31-11-30-15/h3-4,7-8,10,17H,5-6,9,11H2,1-2H3.
What are the key properties of 4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazoline?
4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazoline has a molecular weight of 479.87 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1,3-benzodioxol-4-yl)oxy]-5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-7-methoxyquinazoline is sourced from PubChem (CID 155767973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).