7-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(4-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one

C86H81Cl2F5N20O12 — CID 160943662

IUPAC7-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(4-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
SMILESCOc1cc2ncnc(Nc3ccc(C)cc3F)c2cc1N1CC2(CN(C)C2)OC1=O.COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1N1CC2(CN(C)C2)OC1=O.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1N1CC2(CN(C)C2)OC1=O.COc1cc2ncnc(Nc3cccc(C)c3F)c2cc1N1CC2(CN(C)C2)OC1=O
InChIInChI=1S/2C22H22FN5O3.C21H18ClF2N5O3.C21H19ClFN5O3/c1-13-4-5-16(15(23)6-13)26-20-14-7-18(19(30-3)8-17(14)24-12-25-20)28-11-22(31-21(28)29)9-27(2)10-22;1-13-5-4-6-15(19(13)23)26-20-14-7-17(18(30-3)8-16(14)24-12-25-20)28-11-22(31-21(28)29)9-27(2)10-22;1-28-7-21(8-28)9-29(20(30)32-21)15-5-11-14(6-16(15)31-2)25-10-26-19(11)27-13-4-3-12(23)17(22)18(13)24;1-27-8-21(9-27)10-28(20(29)31-21)17-6-13-16(7-18(17)30-2)24-11-25-19(13)26-15-4-3-12(22)5-14(15)23/h2*4-8,12H,9-11H2,1-3H3,(H,24,25,26);3-6,10H,7-9H2,1-2H3,(H,25,26,27);3-7,11H,8-10H2,1-2H3,(H,24,25,26)
InChIKeySUVHKKUGXFQFOX-UHFFFAOYSA-N
MW1752.62 g/mol
LogP14.71
Rot. Bonds16

About 7-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(4-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one

7-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(4-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one (PubChem CID 160943662) has the molecular formula C86H81Cl2F5N20O12 and a molecular weight of 1752.62 g/mol. Its IUPAC name is 7-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(4-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name7-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(4-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
PubChem CID160943662
Molecular FormulaC86H81Cl2F5N20O12
Molecular Weight1752.62 g/mol
Exact Mass1750.56
IUPAC Name7-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(4-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
SMILESCOc1cc2ncnc(Nc3ccc(C)cc3F)c2cc1N1CC2(CN(C)C2)OC1=O.COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1N1CC2(CN(C)C2)OC1=O.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1N1CC2(CN(C)C2)OC1=O.COc1cc2ncnc(Nc3cccc(C)c3F)c2cc1N1CC2(CN(C)C2)OC1=O
InChIInChI=1S/2C22H22FN5O3.C21H18ClF2N5O3.C21H19ClFN5O3/c1-13-4-5-16(15(23)6-13)26-20-14-7-18(19(30-3)8-17(14)24-12-25-20)28-11-22(31-21(28)29)9-27(2)10-22;1-13-5-4-6-15(19(13)23)26-20-14-7-17(18(30-3)8-16(14)24-12-25-20)28-11-22(31-21(28)29)9-27(2)10-22;1-28-7-21(8-28)9-29(20(30)32-21)15-5-11-14(6-16(15)31-2)25-10-26-19(11)27-13-4-3-12(23)17(22)18(13)24;1-27-8-21(9-27)10-28(20(29)31-21)17-6-13-16(7-18(17)30-2)24-11-25-19(13)26-15-4-3-12(22)5-14(15)23/h2*4-8,12H,9-11H2,1-3H3,(H,24,25,26);3-6,10H,7-9H2,1-2H3,(H,25,26,27);3-7,11H,8-10H2,1-2H3,(H,24,25,26)
InChIKeySUVHKKUGXFQFOX-UHFFFAOYSA-N
XLogP14.71
TPSA319.28 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds16
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001752.62
LogP ≤ 514.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 7-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(4-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one with MolForge

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Related Compounds

7-[4-(3-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 135201617
7-[4-(2,4-dimethylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 135201740
7-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 135201721
7-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane
CID 165058146
3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-9-methyl-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;tris(2-[4-(3-chloro-2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one);3-[4-(2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 161404286
7-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 135201712
7-[4-(2-fluoro-3-propylanilino)-7-methoxyquinazolin-6-yl]-2-propyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 146246201
tert-butyl 7-[4-(2,4-dimethylanilino)-7-methoxyquinazolin-6-yl]-6-oxo-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 135201349
3-[4-(2-fluoro-3-hydroxyanilino)-7-methoxyquinazolin-6-yl]-8-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 142392539
3-[4-(2,6-difluoro-3-methoxyanilino)-7-methoxyquinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 135201581
(3R)-7-[4-(2-fluoro-3-hydroxyanilino)-7-methoxyquinazolin-6-yl]-2,3-dimethyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 166969322
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-9-methyl-2-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 135201558

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(4-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
The IUPAC name of 7-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(4-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one (CID 160943662) is 7-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(4-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 7-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(4-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 7-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(4-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one is COc1cc2ncnc(Nc3ccc(C)cc3F)c2cc1N1CC2(CN(C)C2)OC1=O.COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1N1CC2(CN(C)C2)OC1=O.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3F)c2cc1N1CC2(CN(C)C2)OC1=O.COc1cc2ncnc(Nc3cccc(C)c3F)c2cc1N1CC2(CN(C)C2)OC1=O.
What is the InChIKey of 7-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(4-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
The InChIKey is SUVHKKUGXFQFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H22FN5O3.C21H18ClF2N5O3.C21H19ClFN5O3/c1-13-4-5-16(15(23)6-13)26-20-14-7-18(19(30-3)8-17(14)24-12-25-20)28-11-22(31-21(28)29)9-27(2)10-22;1-13-5-4-6-15(19(13)23)26-20-14-7-17(18(30-3)8-16(14)24-12-25-20)28-11-22(31-21(28)29)9-27(2)10-22;1-28-7-21(8-28)9-29(20(30)32-21)15-5-11-14(6-16(15)31-2)25-10-26-19(11)27-13-4-3-12(23)17(22)18(13)24;1-27-8-21(9-27)10-28(20(29)31-21)17-6-13-16(7-18(17)30-2)24-11-25-19(13)26-15-4-3-12(22)5-14(15)23/h2*4-8,12H,9-11H2,1-3H3,(H,24,25,26);3-6,10H,7-9H2,1-2H3,(H,25,26,27);3-7,11H,8-10H2,1-2H3,(H,24,25,26).
What are the key properties of 7-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(4-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
7-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(4-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one has a molecular weight of 1752.62 g/mol, XLogP of 14.71, 16 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(4-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 160943662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).