3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile

C22H11F4N3O2 — CID 58439267

IUPAC3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)c1
InChIInChI=1S/C22H11F4N3O2/c23-13-3-12(9-27)4-16(5-13)31-15-1-2-21-17(8-15)22(30)28-11-29(21)10-18-19(25)6-14(24)7-20(18)26/h1-8,11H,10H2
InChIKeyQCMBRDJTLUPKLD-UHFFFAOYSA-N
MW425.34 g/mol
LogP4.67
Rot. Bonds4

About 3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile

3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile (PubChem CID 58439267) has the molecular formula C22H11F4N3O2 and a molecular weight of 425.34 g/mol. Its IUPAC name is 3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile
PubChem CID58439267
Molecular FormulaC22H11F4N3O2
Molecular Weight425.34 g/mol
Exact Mass425.08
IUPAC Name3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)c1
InChIInChI=1S/C22H11F4N3O2/c23-13-3-12(9-27)4-16(5-13)31-15-1-2-21-17(8-15)22(30)28-11-29(21)10-18-19(25)6-14(24)7-20(18)26/h1-8,11H,10H2
InChIKeyQCMBRDJTLUPKLD-UHFFFAOYSA-N
XLogP4.67
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Yil781
CID 23631116
6-Methoxy-2-methyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 23151224
8-Fluoro-2-methyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 23151331
3-{[4-Oxo-1-(2,4,6-Trifluorobenzyl)-1,4-Dihydroquinazolin-6-Yl]oxy}-2-(Trifluoromethyl)benzamide
CID 71581438
1-(2,4,6-Trifluorobenzyl)-6-[2-(Trifluoromethyl)phenoxy]quinazolin-4(1h)-One
CID 71598541
8-Fluoro-3-(4-(4-fluorophenoxy)phenyl)-2-(4-methylpiperazin-1-yl)quinazolin-4(3H)-one
CID 137628676
7-Fluoro-2-methyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 24948948
6-Fluoro-2-methyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 24951348
3-[4-(2-fluorophenoxy)butyl]-4(3H)-quinazolinone
CID 2216097
6-(4-fluorophenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
CID 23631117
3-(4-{[3-(1-Pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 44578389
6-(4-fluorophenoxy)-2-isopropyl-3-[(1-isopropylpiperidin-3-yl)methyl]quinazolin-4(3H)-one
CID 11503034

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile?
The IUPAC name of 3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile (CID 58439267) is 3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile.
What is the SMILES notation for 3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile?
The canonical SMILES for 3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile is N#Cc1cc(F)cc(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)c1.
What is the InChIKey of 3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile?
The InChIKey is QCMBRDJTLUPKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F4N3O2/c23-13-3-12(9-27)4-16(5-13)31-15-1-2-21-17(8-15)22(30)28-11-29(21)10-18-19(25)6-14(24)7-20(18)26/h1-8,11H,10H2.
What are the key properties of 3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile?
3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile has a molecular weight of 425.34 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxybenzonitrile is sourced from PubChem (CID 58439267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).