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

C35H35ClFN3O6 — CID 157052403

IUPAC3-[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
SMILESCOc1cc2c(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)c(Cl)c3)ncnc2cc1OCCC(=O)N1CCC2(CC1)COC2
InChIInChI=1S/C35H35ClFN3O6/c1-22-3-6-29(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/h3-6,13,16-18,21H,7-12,14-15,19-20H2,1-2H3
InChIKeyQXXPHXBMQRSDRC-UHFFFAOYSA-N
MW648.13 g/mol
LogP6.29
Rot. Bonds11

About 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

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 (PubChem CID 157052403) has the molecular formula C35H35ClFN3O6 and a molecular weight of 648.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID157052403
Molecular FormulaC35H35ClFN3O6
Molecular Weight648.13 g/mol
Exact Mass647.22
IUPAC Name3-[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
SMILESCOc1cc2c(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)c(Cl)c3)ncnc2cc1OCCC(=O)N1CCC2(CC1)COC2
InChIInChI=1S/C35H35ClFN3O6/c1-22-3-6-29(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/h3-6,13,16-18,21H,7-12,14-15,19-20H2,1-2H3
InChIKeyQXXPHXBMQRSDRC-UHFFFAOYSA-N
XLogP6.29
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.13
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 157052403) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)c(Cl)c3)ncnc2cc1OCCC(=O)N1CCC2(CC1)COC2.
What is the InChIKey of 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?
The InChIKey is QXXPHXBMQRSDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClFN3O6/c1-22-3-6-29(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/h3-6,13,16-18,21H,7-12,14-15,19-20H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 648.13 g/mol, XLogP of 6.29, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157052403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).