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

C22H21ClFN5O3 — CID 135201617

IUPAC7-[4-(3-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3C)c2cc1N1CC2(CN(C)C2)OC1=O
InChIInChI=1S/C22H21ClFN5O3/c1-12-15(5-4-14(24)19(12)23)27-20-13-6-17(18(31-3)7-16(13)25-11-26-20)29-10-22(32-21(29)30)8-28(2)9-22/h4-7,11H,8-10H2,1-3H3,(H,25,26,27)
InChIKeyNWPUCHOKMHTGEQ-UHFFFAOYSA-N
MW457.89 g/mol
LogP4.12
Rot. Bonds4

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

7-[4-(3-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one (PubChem CID 135201617) has the molecular formula C22H21ClFN5O3 and a molecular weight of 457.89 g/mol. Its IUPAC name is 7-[4-(3-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name7-[4-(3-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
PubChem CID135201617
Molecular FormulaC22H21ClFN5O3
Molecular Weight457.89 g/mol
Exact Mass457.13
IUPAC Name7-[4-(3-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3C)c2cc1N1CC2(CN(C)C2)OC1=O
InChIInChI=1S/C22H21ClFN5O3/c1-12-15(5-4-14(24)19(12)23)27-20-13-6-17(18(31-3)7-16(13)25-11-26-20)29-10-22(32-21(29)30)8-28(2)9-22/h4-7,11H,8-10H2,1-3H3,(H,25,26,27)
InChIKeyNWPUCHOKMHTGEQ-UHFFFAOYSA-N
XLogP4.12
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-2,4-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
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-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 135201712
tert-butyl 3-[4-(3,4-dichloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
CID 146246295
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-(dimethylamino)-4-ethyl-2-methylanilino]-7-methoxyquinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 166969355
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
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
7-[4-(2-fluoro-3-propylanilino)-7-methoxyquinazolin-6-yl]-2-propyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 146246201
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
tert-butyl 3-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 146246241

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-chloro-4-fluoro-2-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-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one (CID 135201617) is 7-[4-(3-chloro-4-fluoro-2-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-4-fluoro-2-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-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3C)c2cc1N1CC2(CN(C)C2)OC1=O.
What is the InChIKey of 7-[4-(3-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
The InChIKey is NWPUCHOKMHTGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O3/c1-12-15(5-4-14(24)19(12)23)27-20-13-6-17(18(31-3)7-16(13)25-11-26-20)29-10-22(32-21(29)30)8-28(2)9-22/h4-7,11H,8-10H2,1-3H3,(H,25,26,27).
What are the key properties of 7-[4-(3-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
7-[4-(3-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one has a molecular weight of 457.89 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 135201617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).