4-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one;3-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propan-1-one;methane

C72H76Cl2F2N6O12 — CID 157052402

IUPAC4-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one;3-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propan-1-one;methane
SMILESC.COc1cc2c(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)c(Cl)c3)ncnc2cc1OCCC(=O)N1CCC2(CC1)COC2.COc1cc2c(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)c(Cl)c3)ncnc2cc1OCCCC(=O)N1CCC2(CC1)COC2
InChIInChI=1S/C36H37ClFN3O6.C35H35ClFN3O6.CH4/c1-23-5-8-30(38)25(14-23)16-26(42)15-24-6-7-27(17-29(24)37)47-35-28-18-32(44-2)33(19-31(28)39-22-40-35)46-13-3-4-34(43)41-11-9-36(10-12-41)20-45-21-36;1-22-3-6-29(37)24(13-22)15-25(41)14-23-4-5-26(16-28(23)36)46-34-27-17-31(43-2)32(18-30(27)38-21-39-34)45-12-7-33(42)40-10-8-35(9-11-40)19-44-20-35;/h5-8,14,17-19,22H,3-4,9-13,15-16,20-21H2,1-2H3;3-6,13,16-18,21H,7-12,14-15,19-20H2,1-2H3;1H4
InChIKeyAAJBQQDHTXPJOJ-UHFFFAOYSA-N
MW1326.33 g/mol
LogP13.61
Rot. Bonds23

About 4-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one;3-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propan-1-one;methane

4-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one;3-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propan-1-one;methane (PubChem CID 157052402) has the molecular formula C72H76Cl2F2N6O12 and a molecular weight of 1326.33 g/mol. Its IUPAC name is 4-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one;3-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propan-1-one;methane.

Molecular Properties

Compound Name4-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one;3-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propan-1-one;methane
PubChem CID157052402
Molecular FormulaC72H76Cl2F2N6O12
Molecular Weight1326.33 g/mol
Exact Mass1324.49
IUPAC Name4-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one;3-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propan-1-one;methane
SMILESC.COc1cc2c(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)c(Cl)c3)ncnc2cc1OCCC(=O)N1CCC2(CC1)COC2.COc1cc2c(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)c(Cl)c3)ncnc2cc1OCCCC(=O)N1CCC2(CC1)COC2
InChIInChI=1S/C36H37ClFN3O6.C35H35ClFN3O6.CH4/c1-23-5-8-30(38)25(14-23)16-26(42)15-24-6-7-27(17-29(24)37)47-35-28-18-32(44-2)33(19-31(28)39-22-40-35)46-13-3-4-34(43)41-11-9-36(10-12-41)20-45-21-36;1-22-3-6-29(37)24(13-22)15-25(41)14-23-4-5-26(16-28(23)36)46-34-27-17-31(43-2)32(18-30(27)38-21-39-34)45-12-7-33(42)40-10-8-35(9-11-40)19-44-20-35;/h5-8,14,17-19,22H,3-4,9-13,15-16,20-21H2,1-2H3;3-6,13,16-18,21H,7-12,14-15,19-20H2,1-2H3;1H4
InChIKeyAAJBQQDHTXPJOJ-UHFFFAOYSA-N
XLogP13.61
TPSA200.16 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001326.33
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one;3-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propan-1-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one;3-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propan-1-one;methane?
The IUPAC name of 4-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one;3-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propan-1-one;methane (CID 157052402) is 4-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one;3-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propan-1-one;methane.
What is the SMILES notation for 4-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one;3-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propan-1-one;methane?
The canonical SMILES for 4-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one;3-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propan-1-one;methane is C.COc1cc2c(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)c(Cl)c3)ncnc2cc1OCCC(=O)N1CCC2(CC1)COC2.COc1cc2c(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)c(Cl)c3)ncnc2cc1OCCCC(=O)N1CCC2(CC1)COC2.
What is the InChIKey of 4-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one;3-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propan-1-one;methane?
The InChIKey is AAJBQQDHTXPJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClFN3O6.C35H35ClFN3O6.CH4/c1-23-5-8-30(38)25(14-23)16-26(42)15-24-6-7-27(17-29(24)37)47-35-28-18-32(44-2)33(19-31(28)39-22-40-35)46-13-3-4-34(43)41-11-9-36(10-12-41)20-45-21-36;1-22-3-6-29(37)24(13-22)15-25(41)14-23-4-5-26(16-28(23)36)46-34-27-17-31(43-2)32(18-30(27)38-21-39-34)45-12-7-33(42)40-10-8-35(9-11-40)19-44-20-35;/h5-8,14,17-19,22H,3-4,9-13,15-16,20-21H2,1-2H3;3-6,13,16-18,21H,7-12,14-15,19-20H2,1-2H3;1H4.
What are the key properties of 4-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one;3-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propan-1-one;methane?
4-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one;3-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propan-1-one;methane has a molecular weight of 1326.33 g/mol, XLogP of 13.61, 23 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one;3-[4-[3-chloro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-6-methoxyquinazolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propan-1-one;methane is sourced from PubChem (CID 157052402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).