5-(3-chloro-4-fluorophenyl)-2-ethyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one

C25H29ClFN3O — CID 91076855

IUPAC5-(3-chloro-4-fluorophenyl)-2-ethyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
SMILESCCc1nc2cccc(-c3ccc(F)c(Cl)c3)c2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIInChI=1S/C25H29ClFN3O/c1-4-23-28-22-9-5-8-19(18-10-11-21(27)20(26)13-18)24(22)25(31)30(23)15-17-7-6-12-29(14-17)16(2)3/h5,8-11,13,16-17H,4,6-7,12,14-15H2,1-3H3/t17-/m0/s1
InChIKeyKUFLCNYHYRLISA-KRWDZBQOSA-N
MW441.98 g/mol
LogP5.54
Rot. Bonds5

About 5-(3-chloro-4-fluorophenyl)-2-ethyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one

5-(3-chloro-4-fluorophenyl)-2-ethyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one (PubChem CID 91076855) has the molecular formula C25H29ClFN3O and a molecular weight of 441.98 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-2-ethyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-2-ethyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
PubChem CID91076855
Molecular FormulaC25H29ClFN3O
Molecular Weight441.98 g/mol
Exact Mass441.20
IUPAC Name5-(3-chloro-4-fluorophenyl)-2-ethyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one
SMILESCCc1nc2cccc(-c3ccc(F)c(Cl)c3)c2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIInChI=1S/C25H29ClFN3O/c1-4-23-28-22-9-5-8-19(18-10-11-21(27)20(26)13-18)24(22)25(31)30(23)15-17-7-6-12-29(14-17)16(2)3/h5,8-11,13,16-17H,4,6-7,12,14-15H2,1-3H3/t17-/m0/s1
InChIKeyKUFLCNYHYRLISA-KRWDZBQOSA-N
XLogP5.54
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.98
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-2-ethyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-2-ethyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one (CID 91076855) is 5-(3-chloro-4-fluorophenyl)-2-ethyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-2-ethyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-2-ethyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one is CCc1nc2cccc(-c3ccc(F)c(Cl)c3)c2c(=O)n1C[C@H]1CCCN(C(C)C)C1.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-2-ethyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
The InChIKey is KUFLCNYHYRLISA-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H29ClFN3O/c1-4-23-28-22-9-5-8-19(18-10-11-21(27)20(26)13-18)24(22)25(31)30(23)15-17-7-6-12-29(14-17)16(2)3/h5,8-11,13,16-17H,4,6-7,12,14-15H2,1-3H3/t17-/m0/s1.
What are the key properties of 5-(3-chloro-4-fluorophenyl)-2-ethyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one?
5-(3-chloro-4-fluorophenyl)-2-ethyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one has a molecular weight of 441.98 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-2-ethyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 91076855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).