(3R)-7-[4-(2-fluoro-3-hydroxyanilino)-7-methoxyquinazolin-6-yl]-2,3-dimethyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one

C22H22FN5O4 — CID 166969322

IUPAC(3R)-7-[4-(2-fluoro-3-hydroxyanilino)-7-methoxyquinazolin-6-yl]-2,3-dimethyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
SMILESCOc1cc2ncnc(Nc3cccc(O)c3F)c2cc1N1CC2(CN(C)[C@@H]2C)OC1=O
InChIInChI=1S/C22H22FN5O4/c1-12-22(9-27(12)2)10-28(21(30)32-22)16-7-13-15(8-18(16)31-3)24-11-25-20(13)26-14-5-4-6-17(29)19(14)23/h4-8,11-12,29H,9-10H2,1-3H3,(H,24,25,26)/t12-,22?/m1/s1
InChIKeyVUGXLEPNASKUDF-PMOHQLOOSA-N
MW439.45 g/mol
LogP3.26
Rot. Bonds4

About (3R)-7-[4-(2-fluoro-3-hydroxyanilino)-7-methoxyquinazolin-6-yl]-2,3-dimethyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one

(3R)-7-[4-(2-fluoro-3-hydroxyanilino)-7-methoxyquinazolin-6-yl]-2,3-dimethyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one (PubChem CID 166969322) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is (3R)-7-[4-(2-fluoro-3-hydroxyanilino)-7-methoxyquinazolin-6-yl]-2,3-dimethyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name(3R)-7-[4-(2-fluoro-3-hydroxyanilino)-7-methoxyquinazolin-6-yl]-2,3-dimethyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
PubChem CID166969322
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC Name(3R)-7-[4-(2-fluoro-3-hydroxyanilino)-7-methoxyquinazolin-6-yl]-2,3-dimethyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
SMILESCOc1cc2ncnc(Nc3cccc(O)c3F)c2cc1N1CC2(CN(C)[C@@H]2C)OC1=O
InChIInChI=1S/C22H22FN5O4/c1-12-22(9-27(12)2)10-28(21(30)32-22)16-7-13-15(8-18(16)31-3)24-11-25-20(13)26-14-5-4-6-17(29)19(14)23/h4-8,11-12,29H,9-10H2,1-3H3,(H,24,25,26)/t12-,22?/m1/s1
InChIKeyVUGXLEPNASKUDF-PMOHQLOOSA-N
XLogP3.26
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-7-[4-(2-fluoro-3-hydroxyanilino)-7-methoxyquinazolin-6-yl]-2,3-dimethyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one with MolForge

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Launch Full Analysis

Related Compounds

7-[4-(2-ethyl-3-propylanilino)-7-methoxyquinazolin-6-yl]-2,3-dimethyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 146246301
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
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
7-[4-(2-fluoro-3-propylanilino)-7-methoxyquinazolin-6-yl]-2-propyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 146246201
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-9-methyl-2-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 135201558
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
7-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 135201712
3-[7-(difluoromethoxy)-4-(2-fluoro-3-methoxyanilino)quinazolin-6-yl]-5-ethyl-5-(2-methylpropyl)-1,3-oxazolidin-2-one
CID 135201395
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-(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-(3-chloro-4-fluoro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 135201617

Frequently Asked Questions

What is the IUPAC name of (3R)-7-[4-(2-fluoro-3-hydroxyanilino)-7-methoxyquinazolin-6-yl]-2,3-dimethyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
The IUPAC name of (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) is (3R)-7-[4-(2-fluoro-3-hydroxyanilino)-7-methoxyquinazolin-6-yl]-2,3-dimethyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for (3R)-7-[4-(2-fluoro-3-hydroxyanilino)-7-methoxyquinazolin-6-yl]-2,3-dimethyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
The canonical SMILES for (3R)-7-[4-(2-fluoro-3-hydroxyanilino)-7-methoxyquinazolin-6-yl]-2,3-dimethyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one is COc1cc2ncnc(Nc3cccc(O)c3F)c2cc1N1CC2(CN(C)[C@@H]2C)OC1=O.
What is the InChIKey of (3R)-7-[4-(2-fluoro-3-hydroxyanilino)-7-methoxyquinazolin-6-yl]-2,3-dimethyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
The InChIKey is VUGXLEPNASKUDF-PMOHQLOOSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-12-22(9-27(12)2)10-28(21(30)32-22)16-7-13-15(8-18(16)31-3)24-11-25-20(13)26-14-5-4-6-17(29)19(14)23/h4-8,11-12,29H,9-10H2,1-3H3,(H,24,25,26)/t12-,22?/m1/s1.
What are the key properties of (3R)-7-[4-(2-fluoro-3-hydroxyanilino)-7-methoxyquinazolin-6-yl]-2,3-dimethyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one?
(3R)-7-[4-(2-fluoro-3-hydroxyanilino)-7-methoxyquinazolin-6-yl]-2,3-dimethyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one has a molecular weight of 439.45 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[4-(2-fluoro-3-hydroxyanilino)-7-methoxyquinazolin-6-yl]-2,3-dimethyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 166969322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).