1-[(2-ethyl-4-fluorophenyl)methyl]-6-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one

C28H26F4N4O3 — CID 123927678

IUPAC1-[(2-ethyl-4-fluorophenyl)methyl]-6-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESCCc1cc(F)ccc1Cn1cnc(=O)c2cc(Oc3ncc(CN4CCOCC4)cc3C(F)(F)F)ccc21
InChIInChI=1S/C28H26F4N4O3/c1-2-19-12-21(29)4-3-20(19)16-36-17-34-26(37)23-13-22(5-6-25(23)36)39-27-24(28(30,31)32)11-18(14-33-27)15-35-7-9-38-10-8-35/h3-6,11-14,17H,2,7-10,15-16H2,1H3
InChIKeyODBQBRJMOOGAFK-UHFFFAOYSA-N
MW542.53 g/mol
LogP5.18
Rot. Bonds7

About 1-[(2-ethyl-4-fluorophenyl)methyl]-6-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one

1-[(2-ethyl-4-fluorophenyl)methyl]-6-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (PubChem CID 123927678) has the molecular formula C28H26F4N4O3 and a molecular weight of 542.53 g/mol. Its IUPAC name is 1-[(2-ethyl-4-fluorophenyl)methyl]-6-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.

Molecular Properties

Compound Name1-[(2-ethyl-4-fluorophenyl)methyl]-6-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
PubChem CID123927678
Molecular FormulaC28H26F4N4O3
Molecular Weight542.53 g/mol
Exact Mass542.19
IUPAC Name1-[(2-ethyl-4-fluorophenyl)methyl]-6-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESCCc1cc(F)ccc1Cn1cnc(=O)c2cc(Oc3ncc(CN4CCOCC4)cc3C(F)(F)F)ccc21
InChIInChI=1S/C28H26F4N4O3/c1-2-19-12-21(29)4-3-20(19)16-36-17-34-26(37)23-13-22(5-6-25(23)36)39-27-24(28(30,31)32)11-18(14-33-27)15-35-7-9-38-10-8-35/h3-6,11-14,17H,2,7-10,15-16H2,1H3
InChIKeyODBQBRJMOOGAFK-UHFFFAOYSA-N
XLogP5.18
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.53
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-4-fluorophenyl)methyl]-6-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The IUPAC name of 1-[(2-ethyl-4-fluorophenyl)methyl]-6-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (CID 123927678) is 1-[(2-ethyl-4-fluorophenyl)methyl]-6-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.
What is the SMILES notation for 1-[(2-ethyl-4-fluorophenyl)methyl]-6-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The canonical SMILES for 1-[(2-ethyl-4-fluorophenyl)methyl]-6-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is CCc1cc(F)ccc1Cn1cnc(=O)c2cc(Oc3ncc(CN4CCOCC4)cc3C(F)(F)F)ccc21.
What is the InChIKey of 1-[(2-ethyl-4-fluorophenyl)methyl]-6-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The InChIKey is ODBQBRJMOOGAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N4O3/c1-2-19-12-21(29)4-3-20(19)16-36-17-34-26(37)23-13-22(5-6-25(23)36)39-27-24(28(30,31)32)11-18(14-33-27)15-35-7-9-38-10-8-35/h3-6,11-14,17H,2,7-10,15-16H2,1H3.
What are the key properties of 1-[(2-ethyl-4-fluorophenyl)methyl]-6-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
1-[(2-ethyl-4-fluorophenyl)methyl]-6-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one has a molecular weight of 542.53 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-4-fluorophenyl)methyl]-6-[[5-(morpholin-4-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is sourced from PubChem (CID 123927678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).