3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-(6-oxo-6-piperazin-1-ylhexoxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

C33H45FN6O4 — CID 86711159

About 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-(6-oxo-6-piperazin-1-ylhexoxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-(6-oxo-6-piperazin-1-ylhexoxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (PubChem CID 86711159) has the molecular formula C33H45FN6O4 and a molecular weight of 608.76 g/mol. Its IUPAC name is 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-(6-oxo-6-piperazin-1-ylhexoxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-(6-oxo-6-piperazin-1-ylhexoxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 86711159
• Molecular Formula: C33H45FN6O4
• Molecular Weight: 608.76 g/mol
• Exact Mass: 608.35
• IUPAC Name: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-(6-oxo-6-piperazin-1-ylhexoxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
• SMILES: Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2OCCCCCC(=O)N1CCNCC1
• InChI: InChI=1S/C33H45FN6O4/c1-23-26(12-18-38-16-10-24(11-17-38)31-27-9-8-25(34)22-29(27)44-37-31)33(42)40-15-5-6-28(32(40)36-23)43-21-4-2-3-7-30(41)39-19-13-35-14-20-39/h8-9,22,24,28,35H,2-7,10-21H2,1H3
• InChIKey: BDKNAFNPJDKKNK-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 105.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.76
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-9-(6-oxo-6-piperazin-1-ylhexoxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-(6-oxo-6-piperazin-1-ylhexoxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (CID 86711159) is 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-(6-oxo-6-piperazin-1-ylhexoxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-(6-oxo-6-piperazin-1-ylhexoxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-(6-oxo-6-piperazin-1-ylhexoxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2OCCCCCC(=O)N1CCNCC1.

What is the InChIKey of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-(6-oxo-6-piperazin-1-ylhexoxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?

The InChIKey is BDKNAFNPJDKKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45FN6O4/c1-23-26(12-18-38-16-10-24(11-17-38)31-27-9-8-25(34)22-29(27)44-37-31)33(42)40-15-5-6-28(32(40)36-23)43-21-4-2-3-7-30(41)39-19-13-35-14-20-39/h8-9,22,24,28,35H,2-7,10-21H2,1H3.

What are the key properties of 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-(6-oxo-6-piperazin-1-ylhexoxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?

3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-(6-oxo-6-piperazin-1-ylhexoxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 608.76 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 9 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-9-(6-oxo-6-piperazin-1-ylhexoxy)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 86711159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).