1-[2-(1-benzyl-2,4-dioxoquinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid

C29H28FN3O4 — CID 118691419

IUPAC1-[2-(1-benzyl-2,4-dioxoquinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CN(CCn2c(=O)c3ccccc3n(Cc3ccccc3)c2=O)CCC1c1ccc(F)cc1
InChIInChI=1S/C29H28FN3O4/c30-22-12-10-21(11-13-22)23-14-15-31(19-25(23)28(35)36)16-17-32-27(34)24-8-4-5-9-26(24)33(29(32)37)18-20-6-2-1-3-7-20/h1-13,23,25H,14-19H2,(H,35,36)
InChIKeyQKDOANYSGRDTNN-UHFFFAOYSA-N
MW501.56 g/mol
LogP3.54
Rot. Bonds7

About 1-[2-(1-benzyl-2,4-dioxoquinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid

1-[2-(1-benzyl-2,4-dioxoquinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid (PubChem CID 118691419) has the molecular formula C29H28FN3O4 and a molecular weight of 501.56 g/mol. Its IUPAC name is 1-[2-(1-benzyl-2,4-dioxoquinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-benzyl-2,4-dioxoquinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
PubChem CID118691419
Molecular FormulaC29H28FN3O4
Molecular Weight501.56 g/mol
Exact Mass501.21
IUPAC Name1-[2-(1-benzyl-2,4-dioxoquinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
SMILESO=C(O)C1CN(CCn2c(=O)c3ccccc3n(Cc3ccccc3)c2=O)CCC1c1ccc(F)cc1
InChIInChI=1S/C29H28FN3O4/c30-22-12-10-21(11-13-22)23-14-15-31(19-25(23)28(35)36)16-17-32-27(34)24-8-4-5-9-26(24)33(29(32)37)18-20-6-2-1-3-7-20/h1-13,23,25H,14-19H2,(H,35,36)
InChIKeyQKDOANYSGRDTNN-UHFFFAOYSA-N
XLogP3.54
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzyl-2,4-dioxoquinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(1-benzyl-2,4-dioxoquinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid (CID 118691419) is 1-[2-(1-benzyl-2,4-dioxoquinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(1-benzyl-2,4-dioxoquinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(1-benzyl-2,4-dioxoquinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid is O=C(O)C1CN(CCn2c(=O)c3ccccc3n(Cc3ccccc3)c2=O)CCC1c1ccc(F)cc1.
What is the InChIKey of 1-[2-(1-benzyl-2,4-dioxoquinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
The InChIKey is QKDOANYSGRDTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O4/c30-22-12-10-21(11-13-22)23-14-15-31(19-25(23)28(35)36)16-17-32-27(34)24-8-4-5-9-26(24)33(29(32)37)18-20-6-2-1-3-7-20/h1-13,23,25H,14-19H2,(H,35,36).
What are the key properties of 1-[2-(1-benzyl-2,4-dioxoquinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
1-[2-(1-benzyl-2,4-dioxoquinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid has a molecular weight of 501.56 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzyl-2,4-dioxoquinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 118691419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).