6-(4-fluorophenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one

C23H26FN3O2 — CID 23631117

IUPAC6-(4-fluorophenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
SMILESCC(C)N1CCC[C@H](Cn2cnc3ccc(Oc4ccc(F)cc4)cc3c2=O)C1
InChIInChI=1S/C23H26FN3O2/c1-16(2)26-11-3-4-17(13-26)14-27-15-25-22-10-9-20(12-21(22)23(27)28)29-19-7-5-18(24)6-8-19/h5-10,12,15-17H,3-4,11,13-14H2,1-2H3/t17-/m0/s1
InChIKeyKVPCNAOFPBDLEG-KRWDZBQOSA-N
MW395.48 g/mol
LogP4.45
Rot. Bonds5

About 6-(4-fluorophenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one

6-(4-fluorophenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one (PubChem CID 23631117) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 6-(4-fluorophenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-(4-fluorophenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
PubChem CID23631117
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name6-(4-fluorophenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
SMILESCC(C)N1CCC[C@H](Cn2cnc3ccc(Oc4ccc(F)cc4)cc3c2=O)C1
InChIInChI=1S/C23H26FN3O2/c1-16(2)26-11-3-4-17(13-26)14-27-15-25-22-10-9-20(12-21(22)23(27)28)29-19-7-5-18(24)6-8-19/h5-10,12,15-17H,3-4,11,13-14H2,1-2H3/t17-/m0/s1
InChIKeyKVPCNAOFPBDLEG-KRWDZBQOSA-N
XLogP4.45
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
The IUPAC name of 6-(4-fluorophenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one (CID 23631117) is 6-(4-fluorophenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 6-(4-fluorophenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
The canonical SMILES for 6-(4-fluorophenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one is CC(C)N1CCC[C@H](Cn2cnc3ccc(Oc4ccc(F)cc4)cc3c2=O)C1.
What is the InChIKey of 6-(4-fluorophenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
The InChIKey is KVPCNAOFPBDLEG-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-16(2)26-11-3-4-17(13-26)14-27-15-25-22-10-9-20(12-21(22)23(27)28)29-19-7-5-18(24)6-8-19/h5-10,12,15-17H,3-4,11,13-14H2,1-2H3/t17-/m0/s1.
What are the key properties of 6-(4-fluorophenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
6-(4-fluorophenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one has a molecular weight of 395.48 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenoxy)-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 23631117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).