4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-9-methyl-2-oxa-4,9-diazaspiro[5.5]undecan-3-one

C24H25ClFN5O3 — CID 135201558

IUPAC4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-9-methyl-2-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1N1CC2(CCN(C)CC2)COC1=O
InChIInChI=1S/C24H25ClFN5O3/c1-30-8-6-24(7-9-30)12-31(23(32)34-13-24)19-10-15-18(11-20(19)33-2)27-14-28-22(15)29-17-5-3-4-16(25)21(17)26/h3-5,10-11,14H,6-9,12-13H2,1-2H3,(H,27,28,29)
InChIKeyVCNBXZZMGDDMEF-UHFFFAOYSA-N
MW485.95 g/mol
LogP4.84
Rot. Bonds4

About 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-9-methyl-2-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-9-methyl-2-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 135201558) has the molecular formula C24H25ClFN5O3 and a molecular weight of 485.95 g/mol. Its IUPAC name is 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-9-methyl-2-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-9-methyl-2-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID135201558
Molecular FormulaC24H25ClFN5O3
Molecular Weight485.95 g/mol
Exact Mass485.16
IUPAC Name4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-9-methyl-2-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1N1CC2(CCN(C)CC2)COC1=O
InChIInChI=1S/C24H25ClFN5O3/c1-30-8-6-24(7-9-30)12-31(23(32)34-13-24)19-10-15-18(11-20(19)33-2)27-14-28-22(15)29-17-5-3-4-16(25)21(17)26/h3-5,10-11,14H,6-9,12-13H2,1-2H3,(H,27,28,29)
InChIKeyVCNBXZZMGDDMEF-UHFFFAOYSA-N
XLogP4.84
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one
CID 146246283
tert-butyl 2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylate
CID 166539413
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-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 135201721
(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
ethane;6-ethyl-3-[4-(3-ethyl-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 142392617
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
7-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 135201712
2-[4-(2-fluoro-3-hydroxy-4-methylanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 166969312
7-[4-(2-fluoro-3-propylanilino)-7-methoxyquinazolin-6-yl]-2-propyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 146246201

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-9-methyl-2-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-9-methyl-2-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 135201558) is 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-9-methyl-2-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-9-methyl-2-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-9-methyl-2-oxa-4,9-diazaspiro[5.5]undecan-3-one is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1N1CC2(CCN(C)CC2)COC1=O.
What is the InChIKey of 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-9-methyl-2-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is VCNBXZZMGDDMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O3/c1-30-8-6-24(7-9-30)12-31(23(32)34-13-24)19-10-15-18(11-20(19)33-2)27-14-28-22(15)29-17-5-3-4-16(25)21(17)26/h3-5,10-11,14H,6-9,12-13H2,1-2H3,(H,27,28,29).
What are the key properties of 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-9-methyl-2-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-9-methyl-2-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 485.95 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-9-methyl-2-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 135201558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).