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

C26H32FN3O — CID 23631288

IUPAC6-(4-fluorophenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
SMILESCC(C)c1nc2ccc(-c3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIInChI=1S/C26H32FN3O/c1-17(2)25-28-24-12-9-21(20-7-10-22(27)11-8-20)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
InChIKeyMGZJKYTZNDZWJI-IBGZPJMESA-N
MW421.56 g/mol
LogP5.45
Rot. Bonds5

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

6-(4-fluorophenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one (PubChem CID 23631288) has the molecular formula C26H32FN3O and a molecular weight of 421.56 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
PubChem CID23631288
Molecular FormulaC26H32FN3O
Molecular Weight421.56 g/mol
Exact Mass421.25
IUPAC Name6-(4-fluorophenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
SMILESCC(C)c1nc2ccc(-c3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIInChI=1S/C26H32FN3O/c1-17(2)25-28-24-12-9-21(20-7-10-22(27)11-8-20)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
InChIKeyMGZJKYTZNDZWJI-IBGZPJMESA-N
XLogP5.45
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
The IUPAC name of 6-(4-fluorophenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one (CID 23631288) is 6-(4-fluorophenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 6-(4-fluorophenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
The canonical SMILES for 6-(4-fluorophenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one is CC(C)c1nc2ccc(-c3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1.
What is the InChIKey of 6-(4-fluorophenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
The InChIKey is MGZJKYTZNDZWJI-IBGZPJMESA-N. The full InChI is InChI=1S/C26H32FN3O/c1-17(2)25-28-24-12-9-21(20-7-10-22(27)11-8-20)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-fluorophenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
6-(4-fluorophenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one has a molecular weight of 421.56 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-propan-2-yl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 23631288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).