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

C29H27F6N5O3 — CID 23594926

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

4-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-5-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-2-yl]piperazine-1-carbaldehyde (PubChem CID 23594926) has the molecular formula C29H27F6N5O3 and a molecular weight of 607.56 g/mol. Its IUPAC name is 4-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-5-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-5-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-2-yl]piperazine-1-carbaldehyde
• PubChem CID: 23594926
• Molecular Formula: C29H27F6N5O3
• Molecular Weight: 607.56 g/mol
• Exact Mass: 607.20
• IUPAC Name: 4-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-5-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-2-yl]piperazine-1-carbaldehyde
• SMILES: Cc1ccccc1-c1nc(N2CCN(C=O)CC2)nc2c1C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCCO2
• InChI: InChI=1S/C29H27F6N5O3/c1-18-5-2-3-6-22(18)24-23-25(37-27(36-24)39-10-8-38(17-41)9-11-39)43-12-4-7-40(26(23)42)16-19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h2-3,5-6,13-15,17H,4,7-12,16H2,1H3
• InChIKey: QWJXWYFQZOBGCZ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.56
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-5-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-2-yl]piperazine-1-carbaldehyde (CID 23594926) is 4-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-5-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-2-yl]piperazine-1-carbaldehyde.

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

The canonical SMILES for 4-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-5-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-2-yl]piperazine-1-carbaldehyde is Cc1ccccc1-c1nc(N2CCN(C=O)CC2)nc2c1C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCCO2.

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

The InChIKey is QWJXWYFQZOBGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F6N5O3/c1-18-5-2-3-6-22(18)24-23-25(37-27(36-24)39-10-8-38(17-41)9-11-39)43-12-4-7-40(26(23)42)16-19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h2-3,5-6,13-15,17H,4,7-12,16H2,1H3.

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

4-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-5-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-2-yl]piperazine-1-carbaldehyde has a molecular weight of 607.56 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylphenyl)-5-oxo-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 23594926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).