2-[4-(2-fluoro-3-hydroxy-4-methylanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-1-one

C25H28FN5O3 — CID 166969312

IUPAC2-[4-(2-fluoro-3-hydroxy-4-methylanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1cc2ncnc(Nc3ccc(C)c(O)c3F)c2cc1N1CCC2(CCN(C)CC2)C1=O
InChIInChI=1S/C25H28FN5O3/c1-15-4-5-17(21(26)22(15)32)29-23-16-12-19(20(34-3)13-18(16)27-14-28-23)31-11-8-25(24(31)33)6-9-30(2)10-7-25/h4-5,12-14,32H,6-11H2,1-3H3,(H,27,28,29)
InChIKeyFGSJDRJDKWCBJP-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.98
Rot. Bonds4

About 2-[4-(2-fluoro-3-hydroxy-4-methylanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-1-one

2-[4-(2-fluoro-3-hydroxy-4-methylanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 166969312) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-[4-(2-fluoro-3-hydroxy-4-methylanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[4-(2-fluoro-3-hydroxy-4-methylanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-1-one
PubChem CID166969312
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Name2-[4-(2-fluoro-3-hydroxy-4-methylanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1cc2ncnc(Nc3ccc(C)c(O)c3F)c2cc1N1CCC2(CCN(C)CC2)C1=O
InChIInChI=1S/C25H28FN5O3/c1-15-4-5-17(21(26)22(15)32)29-23-16-12-19(20(34-3)13-18(16)27-14-28-23)31-11-8-25(24(31)33)6-9-30(2)10-7-25/h4-5,12-14,32H,6-11H2,1-3H3,(H,27,28,29)
InChIKeyFGSJDRJDKWCBJP-UHFFFAOYSA-N
XLogP3.98
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.98
H-Bond Donors ≤ 52
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
(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
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
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
7-[4-(2,4-dimethylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 135201740
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
1-[4-(2,4-difluoro-3-methoxyanilino)-7-methoxyquinazolin-6-yl]-4,4-diethylpyrrolidin-2-one
CID 146246259
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
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
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-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 135201712

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoro-3-hydroxy-4-methylanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-[4-(2-fluoro-3-hydroxy-4-methylanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-1-one (CID 166969312) is 2-[4-(2-fluoro-3-hydroxy-4-methylanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[4-(2-fluoro-3-hydroxy-4-methylanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[4-(2-fluoro-3-hydroxy-4-methylanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-1-one is COc1cc2ncnc(Nc3ccc(C)c(O)c3F)c2cc1N1CCC2(CCN(C)CC2)C1=O.
What is the InChIKey of 2-[4-(2-fluoro-3-hydroxy-4-methylanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is FGSJDRJDKWCBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-15-4-5-17(21(26)22(15)32)29-23-16-12-19(20(34-3)13-18(16)27-14-28-23)31-11-8-25(24(31)33)6-9-30(2)10-7-25/h4-5,12-14,32H,6-11H2,1-3H3,(H,27,28,29).
What are the key properties of 2-[4-(2-fluoro-3-hydroxy-4-methylanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-1-one?
2-[4-(2-fluoro-3-hydroxy-4-methylanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 465.53 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoro-3-hydroxy-4-methylanilino)-7-methoxyquinazolin-6-yl]-8-methyl-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 166969312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).