2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9-(2-oxopiperazin-1-yl)-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one

C26H28FN5O4 — CID 158964968

IUPAC2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9-(2-oxopiperazin-1-yl)-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one
SMILESO=C(CCc1ccc(F)cc1)c1nc2c(N3CCNCC3=O)cc(N3CCCCC3)cn2c(=O)c1O
InChIInChI=1S/C26H28FN5O4/c27-18-7-4-17(5-8-18)6-9-21(33)23-24(35)26(36)32-16-19(30-11-2-1-3-12-30)14-20(25(32)29-23)31-13-10-28-15-22(31)34/h4-5,7-8,14,16,28,35H,1-3,6,9-13,15H2
InChIKeyJNBWQBPGAMRTKI-UHFFFAOYSA-N
MW493.54 g/mol
LogP2.28
Rot. Bonds6

About 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9-(2-oxopiperazin-1-yl)-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one

2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9-(2-oxopiperazin-1-yl)-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 158964968) has the molecular formula C26H28FN5O4 and a molecular weight of 493.54 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9-(2-oxopiperazin-1-yl)-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9-(2-oxopiperazin-1-yl)-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one
PubChem CID158964968
Molecular FormulaC26H28FN5O4
Molecular Weight493.54 g/mol
Exact Mass493.21
IUPAC Name2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9-(2-oxopiperazin-1-yl)-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one
SMILESO=C(CCc1ccc(F)cc1)c1nc2c(N3CCNCC3=O)cc(N3CCCCC3)cn2c(=O)c1O
InChIInChI=1S/C26H28FN5O4/c27-18-7-4-17(5-8-18)6-9-21(33)23-24(35)26(36)32-16-19(30-11-2-1-3-12-30)14-20(25(32)29-23)31-13-10-28-15-22(31)34/h4-5,7-8,14,16,28,35H,1-3,6,9-13,15H2
InChIKeyJNBWQBPGAMRTKI-UHFFFAOYSA-N
XLogP2.28
TPSA107.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9-(2-oxopiperazin-1-yl)-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9-(2-oxopiperazin-1-yl)-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one (CID 158964968) is 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9-(2-oxopiperazin-1-yl)-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9-(2-oxopiperazin-1-yl)-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9-(2-oxopiperazin-1-yl)-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one is O=C(CCc1ccc(F)cc1)c1nc2c(N3CCNCC3=O)cc(N3CCCCC3)cn2c(=O)c1O.
What is the InChIKey of 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9-(2-oxopiperazin-1-yl)-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is JNBWQBPGAMRTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4/c27-18-7-4-17(5-8-18)6-9-21(33)23-24(35)26(36)32-16-19(30-11-2-1-3-12-30)14-20(25(32)29-23)31-13-10-28-15-22(31)34/h4-5,7-8,14,16,28,35H,1-3,6,9-13,15H2.
What are the key properties of 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9-(2-oxopiperazin-1-yl)-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one?
2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9-(2-oxopiperazin-1-yl)-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 493.54 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9-(2-oxopiperazin-1-yl)-7-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 158964968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).