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

C26H32FN3O2 — CID 11503034

IUPAC6-(4-fluorophenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
SMILESCC(C)c1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIInChI=1S/C26H32FN3O2/c1-17(2)25-28-24-12-11-22(32-21-9-7-20(27)8-10-21)14-23(24)26(31)30(25)16-19-6-5-13-29(15-19)18(3)4/h7-12,14,17-19H,5-6,13,15-16H2,1-4H3/t19-/m0/s1
InChIKeyILNPGICYVIKHNL-IBGZPJMESA-N
MW437.56 g/mol
LogP5.57
Rot. Bonds6

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

6-(4-fluorophenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one (PubChem CID 11503034) has the molecular formula C26H32FN3O2 and a molecular weight of 437.56 g/mol. Its IUPAC name is 6-(4-fluorophenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-(4-fluorophenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
PubChem CID11503034
Molecular FormulaC26H32FN3O2
Molecular Weight437.56 g/mol
Exact Mass437.25
IUPAC Name6-(4-fluorophenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
SMILESCC(C)c1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIInChI=1S/C26H32FN3O2/c1-17(2)25-28-24-12-11-22(32-21-9-7-20(27)8-10-21)14-23(24)26(31)30(25)16-19-6-5-13-29(15-19)18(3)4/h7-12,14,17-19H,5-6,13,15-16H2,1-4H3/t19-/m0/s1
InChIKeyILNPGICYVIKHNL-IBGZPJMESA-N
XLogP5.57
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
The IUPAC name of 6-(4-fluorophenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one (CID 11503034) is 6-(4-fluorophenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 6-(4-fluorophenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
The canonical SMILES for 6-(4-fluorophenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one is CC(C)c1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1.
What is the InChIKey of 6-(4-fluorophenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
The InChIKey is ILNPGICYVIKHNL-IBGZPJMESA-N. The full InChI is InChI=1S/C26H32FN3O2/c1-17(2)25-28-24-12-11-22(32-21-9-7-20(27)8-10-21)14-23(24)26(31)30(25)16-19-6-5-13-29(15-19)18(3)4/h7-12,14,17-19H,5-6,13,15-16H2,1-4H3/t19-/m0/s1.
What are the key properties of 6-(4-fluorophenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
6-(4-fluorophenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one has a molecular weight of 437.56 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenoxy)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 11503034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).