2-(4-acetylpiperazin-1-yl)-6-[3,5-bis(trifluoromethyl)phenyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one

C29H27F6N5O3 — CID 10218751

About 2-(4-acetylpiperazin-1-yl)-6-[3,5-bis(trifluoromethyl)phenyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one

2-(4-acetylpiperazin-1-yl)-6-[3,5-bis(trifluoromethyl)phenyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one (PubChem CID 10218751) has the molecular formula C29H27F6N5O3 and a molecular weight of 607.56 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-6-[3,5-bis(trifluoromethyl)phenyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one.

Molecular Properties

• Compound Name: 2-(4-acetylpiperazin-1-yl)-6-[3,5-bis(trifluoromethyl)phenyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one
• PubChem CID: 10218751
• Molecular Formula: C29H27F6N5O3
• Molecular Weight: 607.56 g/mol
• Exact Mass: 607.20
• IUPAC Name: 2-(4-acetylpiperazin-1-yl)-6-[3,5-bis(trifluoromethyl)phenyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one
• SMILES: CC(=O)N1CCN(c2nc3c(c(-c4ccccc4C)n2)C(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCO3)CC1
• InChI: InChI=1S/C29H27F6N5O3/c1-17-6-3-4-7-22(17)24-23-25(37-27(36-24)39-11-9-38(10-12-39)18(2)41)43-13-5-8-40(26(23)42)21-15-19(28(30,31)32)14-20(16-21)29(33,34)35/h3-4,6-7,14-16H,5,8-13H2,1-2H3
• InChIKey: ABCXUEMDKFYADY-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.56
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-6-[3,5-bis(trifluoromethyl)phenyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one?

The IUPAC name of 2-(4-acetylpiperazin-1-yl)-6-[3,5-bis(trifluoromethyl)phenyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one (CID 10218751) is 2-(4-acetylpiperazin-1-yl)-6-[3,5-bis(trifluoromethyl)phenyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one.

What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-6-[3,5-bis(trifluoromethyl)phenyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one?

The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-6-[3,5-bis(trifluoromethyl)phenyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one is CC(=O)N1CCN(c2nc3c(c(-c4ccccc4C)n2)C(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCCO3)CC1.

What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-6-[3,5-bis(trifluoromethyl)phenyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one?

The InChIKey is ABCXUEMDKFYADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F6N5O3/c1-17-6-3-4-7-22(17)24-23-25(37-27(36-24)39-11-9-38(10-12-39)18(2)41)43-13-5-8-40(26(23)42)21-15-19(28(30,31)32)14-20(16-21)29(33,34)35/h3-4,6-7,14-16H,5,8-13H2,1-2H3.

What are the key properties of 2-(4-acetylpiperazin-1-yl)-6-[3,5-bis(trifluoromethyl)phenyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one?

2-(4-acetylpiperazin-1-yl)-6-[3,5-bis(trifluoromethyl)phenyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one has a molecular weight of 607.56 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylpiperazin-1-yl)-6-[3,5-bis(trifluoromethyl)phenyl]-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one is sourced from PubChem (CID 10218751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).