3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-6-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinazolin-4-one

C26H32FN3O — CID 143175374

IUPAC3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-6-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinazolin-4-one
SMILESCCN1CCC[C@H](Cn2c(C(C)C)nc3ccc(-c4ccc(F)c(C)c4)cc3c2=O)C1
InChIInChI=1S/C26H32FN3O/c1-5-29-12-6-7-19(15-29)16-30-25(17(2)3)28-24-11-9-21(14-22(24)26(30)31)20-8-10-23(27)18(4)13-20/h8-11,13-14,17,19H,5-7,12,15-16H2,1-4H3/t19-/m0/s1
InChIKeyDIRPHBTZYZFGCP-IBGZPJMESA-N
MW421.56 g/mol
LogP5.37
Rot. Bonds5

About 3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-6-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinazolin-4-one

3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-6-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinazolin-4-one (PubChem CID 143175374) has the molecular formula C26H32FN3O and a molecular weight of 421.56 g/mol. Its IUPAC name is 3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-6-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-6-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinazolin-4-one
PubChem CID143175374
Molecular FormulaC26H32FN3O
Molecular Weight421.56 g/mol
Exact Mass421.25
IUPAC Name3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-6-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinazolin-4-one
SMILESCCN1CCC[C@H](Cn2c(C(C)C)nc3ccc(-c4ccc(F)c(C)c4)cc3c2=O)C1
InChIInChI=1S/C26H32FN3O/c1-5-29-12-6-7-19(15-29)16-30-25(17(2)3)28-24-11-9-21(14-22(24)26(30)31)20-8-10-23(27)18(4)13-20/h8-11,13-14,17,19H,5-7,12,15-16H2,1-4H3/t19-/m0/s1
InChIKeyDIRPHBTZYZFGCP-IBGZPJMESA-N
XLogP5.37
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 ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-6-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-6-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinazolin-4-one (CID 143175374) is 3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-6-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-6-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-6-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinazolin-4-one is CCN1CCC[C@H](Cn2c(C(C)C)nc3ccc(-c4ccc(F)c(C)c4)cc3c2=O)C1.
What is the InChIKey of 3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-6-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinazolin-4-one?
The InChIKey is DIRPHBTZYZFGCP-IBGZPJMESA-N. The full InChI is InChI=1S/C26H32FN3O/c1-5-29-12-6-7-19(15-29)16-30-25(17(2)3)28-24-11-9-21(14-22(24)26(30)31)20-8-10-23(27)18(4)13-20/h8-11,13-14,17,19H,5-7,12,15-16H2,1-4H3/t19-/m0/s1.
What are the key properties of 3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-6-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinazolin-4-one?
3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-6-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinazolin-4-one has a molecular weight of 421.56 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-ethylpiperidin-3-yl]methyl]-6-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 143175374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).