2-benzamidoacetic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one

C33H34FN5O5 — CID 23139614

About 2-benzamidoacetic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one

2-benzamidoacetic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 23139614) has the molecular formula C33H34FN5O5 and a molecular weight of 599.66 g/mol. Its IUPAC name is 2-benzamidoacetic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-benzamidoacetic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 23139614
• Molecular Formula: C33H34FN5O5
• Molecular Weight: 599.66 g/mol
• Exact Mass: 599.25
• IUPAC Name: 2-benzamidoacetic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one
• SMILES: Cc1nc2c(C)cccn2c(=O)c1CCN1CCC(c2noc3cc(F)ccc23)CC1.O=C(O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C24H25FN4O2.C9H9NO3/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22;11-8(12)6-10-9(13)7-4-2-1-3-5-7/h3-6,10,14,17H,7-9,11-13H2,1-2H3;1-5H,6H2,(H,10,13)(H,11,12)
• InChIKey: SVKWVQYCDGWBFG-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 130.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.66
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-benzamidoacetic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 2-benzamidoacetic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one (CID 23139614) is 2-benzamidoacetic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 2-benzamidoacetic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 2-benzamidoacetic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one is Cc1nc2c(C)cccn2c(=O)c1CCN1CCC(c2noc3cc(F)ccc23)CC1.O=C(O)CNC(=O)c1ccccc1.

What is the InChIKey of 2-benzamidoacetic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one?

The InChIKey is SVKWVQYCDGWBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2.C9H9NO3/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22;11-8(12)6-10-9(13)7-4-2-1-3-5-7/h3-6,10,14,17H,7-9,11-13H2,1-2H3;1-5H,6H2,(H,10,13)(H,11,12).

What are the key properties of 2-benzamidoacetic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one?

2-benzamidoacetic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 599.66 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzamidoacetic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 23139614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).