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

C145H153Cl5F6N30O14 — CID 161404286

About 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

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 (PubChem CID 161404286) has the molecular formula C145H153Cl5F6N30O14 and a molecular weight of 2831.27 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161404286
• Molecular Formula: C145H153Cl5F6N30O14
• Molecular Weight: 2831.27 g/mol
• Exact Mass: 2827.05
• IUPAC Name: 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
• SMILES: CN1CCC2(CC1)CN(c1ccc3ncnc(Nc4cccc(Cl)c4F)c3c1)C(=O)O2.COc1cc2ncnc(Nc3ccc(C)c(Cl)c3F)c2cc1N1CC2(CCN(C)CC2)CC1=O.COc1cc2ncnc(Nc3ccc(C)c(Cl)c3F)c2cc1N1CC2(CCN(C)CC2)CC1=O.COc1cc2ncnc(Nc3ccc(C)c(Cl)c3F)c2cc1N1CC2(CCN(C)CC2)CC1=O.COc1cc2ncnc(Nc3ccc(C)cc3F)c2cc1N1CC2(CCN(C)CC2)OC1=O.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1N1CCC2(CCN(C)CC2)OC1=O
• InChI: InChI=1S/3C25H27ClFN5O2.C24H25ClFN5O3.C24H26FN5O3.C22H21ClFN5O2/c3*1-15-4-5-17(23(27)22(15)26)30-24-16-10-19(20(34-3)11-18(16)28-14-29-24)32-13-25(12-21(32)33)6-8-31(2)9-7-25;1-30-9-6-24(7-10-30)8-11-31(23(32)34-24)19-12-15-18(13-20(19)33-2)27-14-28-22(15)29-17-5-3-4-16(25)21(17)26;1-15-4-5-18(17(25)10-15)28-22-16-11-20(21(32-3)12-19(16)26-14-27-22)30-13-24(33-23(30)31)6-8-29(2)9-7-24;1-28-9-7-22(8-10-28)12-29(21(30)31-22)14-5-6-17-15(11-14)20(26-13-25-17)27-18-4-2-3-16(23)19(18)24/h3*4-5,10-11,14H,6-9,12-13H2,1-3H3,(H,28,29,30);3-5,12-14H,6-11H2,1-2H3,(H,27,28,29);4-5,10-12,14H,6-9,13H2,1-3H3,(H,26,27,28);2-6,11,13H,7-10,12H2,1H3,(H,25,26,27)
• InChIKey: VUQCFJQSENNRSU-UHFFFAOYSA-N
• XLogP: 28.62
• TPSA: 442.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 38
• Rotatable Bonds: 23
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2831.27
LogP ≤ 5	28.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN1CCC2(CC1)CN(c1ccc3ncnc(Nc4cccc(Cl)c4F)c3c1)C(=O)O2.COc1cc2ncnc(Nc3ccc(C)c(Cl)c3F)c2cc1N1CC2(CCN(C)CC2)CC1=O.COc1cc2ncnc(Nc3ccc(C)c(Cl)c3F)c2cc1N1CC2(CCN(C)CC2)CC1=O.COc1cc2ncnc(Nc3ccc(C)c(Cl)c3F)c2cc1N1CC2(CCN(C)CC2)CC1=O.COc1cc2ncnc(Nc3ccc(C)cc3F)c2cc1N1CC2(CCN(C)CC2)OC1=O.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1N1CCC2(CCN(C)CC2)OC1=O.

What is the InChIKey of 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?

The InChIKey is VUQCFJQSENNRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C25H27ClFN5O2.C24H25ClFN5O3.C24H26FN5O3.C22H21ClFN5O2/c3*1-15-4-5-17(23(27)22(15)26)30-24-16-10-19(20(34-3)11-18(16)28-14-29-24)32-13-25(12-21(32)33)6-8-31(2)9-7-25;1-30-9-6-24(7-10-30)8-11-31(23(32)34-24)19-12-15-18(13-20(19)33-2)27-14-28-22(15)29-17-5-3-4-16(25)21(17)26;1-15-4-5-18(17(25)10-15)28-22-16-11-20(21(32-3)12-19(16)26-14-27-22)30-13-24(33-23(30)31)6-8-29(2)9-7-24;1-28-9-7-22(8-10-28)12-29(21(30)31-22)14-5-6-17-15(11-14)20(26-13-25-17)27-18-4-2-3-16(23)19(18)24/h3*4-5,10-11,14H,6-9,12-13H2,1-3H3,(H,28,29,30);3-5,12-14H,6-11H2,1-2H3,(H,27,28,29);4-5,10-12,14H,6-9,13H2,1-3H3,(H,26,27,28);2-6,11,13H,7-10,12H2,1H3,(H,25,26,27).

What are the key properties of 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?

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 has a molecular weight of 2831.27 g/mol, XLogP of 28.62, 23 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161404286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).