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

C36H37ClFN3O6 — CID 157052404

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
SMILESCOc1cc2c(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)c(Cl)c3)ncnc2cc1OCCCC(=O)N1CCC2(CC1)COC2
InChIInChI=1S/C36H37ClFN3O6/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/h5-8,14,17-19,22H,3-4,9-13,15-16,20-21H2,1-2H3
InChIKeyYUGPBPMCXIYXBC-UHFFFAOYSA-N
MW662.16 g/mol
LogP6.68
Rot. Bonds12

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

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 (PubChem CID 157052404) has the molecular formula C36H37ClFN3O6 and a molecular weight of 662.16 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.

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
PubChem CID157052404
Molecular FormulaC36H37ClFN3O6
Molecular Weight662.16 g/mol
Exact Mass661.24
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
SMILESCOc1cc2c(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)c(Cl)c3)ncnc2cc1OCCCC(=O)N1CCC2(CC1)COC2
InChIInChI=1S/C36H37ClFN3O6/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/h5-8,14,17-19,22H,3-4,9-13,15-16,20-21H2,1-2H3
InChIKeyYUGPBPMCXIYXBC-UHFFFAOYSA-N
XLogP6.68
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.16
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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?
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 (CID 157052404) 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.
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?
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 is 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?
The InChIKey is YUGPBPMCXIYXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClFN3O6/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/h5-8,14,17-19,22H,3-4,9-13,15-16,20-21H2,1-2H3.
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?
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 has a molecular weight of 662.16 g/mol, XLogP of 6.68, 12 rotatable bonds, 0 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 157052404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).