[(9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] (2S)-3,4-dihydro-2H-chromene-2-carboxylate

C33H35FN4O5 — CID 171380553

About [(9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] (2S)-3,4-dihydro-2H-chromene-2-carboxylate

[(9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] (2S)-3,4-dihydro-2H-chromene-2-carboxylate (PubChem CID 171380553) has the molecular formula C33H35FN4O5 and a molecular weight of 586.66 g/mol. Its IUPAC name is [(9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] (2S)-3,4-dihydro-2H-chromene-2-carboxylate.

Molecular Properties

• Compound Name: [(9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] (2S)-3,4-dihydro-2H-chromene-2-carboxylate
• PubChem CID: 171380553
• Molecular Formula: C33H35FN4O5
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.26
• IUPAC Name: [(9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] (2S)-3,4-dihydro-2H-chromene-2-carboxylate
• SMILES: Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCC[C@H]2OC(=O)[C@@H]1CCc2ccccc2O1
• InChI: InChI=1S/C33H35FN4O5/c1-20-24(14-18-37-16-12-22(13-17-37)30-25-10-9-23(34)19-29(25)43-36-30)32(39)38-15-4-7-27(31(38)35-20)42-33(40)28-11-8-21-5-2-3-6-26(21)41-28/h2-3,5-6,9-10,19,22,27-28H,4,7-8,11-18H2,1H3/t27-,28+/m1/s1
• InChIKey: XNAOKMZHXCYRCY-IZLXSDGUSA-N
• XLogP: 5.03
• TPSA: 99.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] (2S)-3,4-dihydro-2H-chromene-2-carboxylate?

The IUPAC name of [(9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] (2S)-3,4-dihydro-2H-chromene-2-carboxylate (CID 171380553) is [(9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] (2S)-3,4-dihydro-2H-chromene-2-carboxylate.

What is the SMILES notation for [(9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] (2S)-3,4-dihydro-2H-chromene-2-carboxylate?

The canonical SMILES for [(9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] (2S)-3,4-dihydro-2H-chromene-2-carboxylate is Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCC[C@H]2OC(=O)[C@@H]1CCc2ccccc2O1.

What is the InChIKey of [(9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] (2S)-3,4-dihydro-2H-chromene-2-carboxylate?

The InChIKey is XNAOKMZHXCYRCY-IZLXSDGUSA-N. The full InChI is InChI=1S/C33H35FN4O5/c1-20-24(14-18-37-16-12-22(13-17-37)30-25-10-9-23(34)19-29(25)43-36-30)32(39)38-15-4-7-27(31(38)35-20)42-33(40)28-11-8-21-5-2-3-6-26(21)41-28/h2-3,5-6,9-10,19,22,27-28H,4,7-8,11-18H2,1H3/t27-,28+/m1/s1.

What are the key properties of [(9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] (2S)-3,4-dihydro-2H-chromene-2-carboxylate?

[(9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] (2S)-3,4-dihydro-2H-chromene-2-carboxylate has a molecular weight of 586.66 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(9R)-3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] (2S)-3,4-dihydro-2H-chromene-2-carboxylate is sourced from PubChem (CID 171380553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).