3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid

C24H23FN4O4 — CID 18995806

IUPAC3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid
SMILESCc1nc2c(C(=O)O)cccn2c(=O)c1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H23FN4O4/c1-14-17(23(30)29-9-2-3-19(24(31)32)22(29)26-14)8-12-28-10-6-15(7-11-28)21-18-5-4-16(25)13-20(18)33-27-21/h2-5,9,13,15H,6-8,10-12H2,1H3,(H,31,32)
InChIKeyJRXDKCGQTXIUDQ-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.40
Rot. Bonds5

About 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid

3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid (PubChem CID 18995806) has the molecular formula C24H23FN4O4 and a molecular weight of 450.47 g/mol. Its IUPAC name is 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid.

Molecular Properties

Compound Name3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid
PubChem CID18995806
Molecular FormulaC24H23FN4O4
Molecular Weight450.47 g/mol
Exact Mass450.17
IUPAC Name3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid
SMILESCc1nc2c(C(=O)O)cccn2c(=O)c1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H23FN4O4/c1-14-17(23(30)29-9-2-3-19(24(31)32)22(29)26-14)8-12-28-10-6-15(7-11-28)21-18-5-4-16(25)13-20(18)33-27-21/h2-5,9,13,15H,6-8,10-12H2,1H3,(H,31,32)
InChIKeyJRXDKCGQTXIUDQ-UHFFFAOYSA-N
XLogP3.40
TPSA100.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid?
The IUPAC name of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid (CID 18995806) is 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid.
What is the SMILES notation for 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid?
The canonical SMILES for 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid is Cc1nc2c(C(=O)O)cccn2c(=O)c1CCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid?
The InChIKey is JRXDKCGQTXIUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O4/c1-14-17(23(30)29-9-2-3-19(24(31)32)22(29)26-14)8-12-28-10-6-15(7-11-28)21-18-5-4-16(25)13-20(18)33-27-21/h2-5,9,13,15H,6-8,10-12H2,1H3,(H,31,32).
What are the key properties of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid?
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid has a molecular weight of 450.47 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxopyrido[1,2-a]pyrimidine-9-carboxylic acid is sourced from PubChem (CID 18995806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).