8-[3-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]anilino]-1-(3-morpholin-4-ylpropyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one

C31H31F3N6O5 — CID 70697003

About 8-[3-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]anilino]-1-(3-morpholin-4-ylpropyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one

8-[3-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]anilino]-1-(3-morpholin-4-ylpropyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one (PubChem CID 70697003) has the molecular formula C31H31F3N6O5 and a molecular weight of 624.62 g/mol. Its IUPAC name is 8-[3-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]anilino]-1-(3-morpholin-4-ylpropyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one.

Molecular Properties

• Compound Name: 8-[3-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]anilino]-1-(3-morpholin-4-ylpropyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one
• PubChem CID: 70697003
• Molecular Formula: C31H31F3N6O5
• Molecular Weight: 624.62 g/mol
• Exact Mass: 624.23
• IUPAC Name: 8-[3-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]anilino]-1-(3-morpholin-4-ylpropyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one
• SMILES: Cc1c(OCC(F)(F)F)ccnc1COc1cccc(Nc2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)c1
• InChI: InChI=1S/C31H31F3N6O5/c1-20-25(35-7-6-27(20)44-18-31(32,33)34)17-43-22-5-2-4-21(14-22)38-29-23-15-26-28(16-24(23)36-19-37-29)45-30(41)40(26)9-3-8-39-10-12-42-13-11-39/h2,4-7,14-16,19H,3,8-13,17-18H2,1H3,(H,36,37,38)
• InChIKey: VFJQEWCOMINXPD-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 116.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.62
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 8-[3-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]anilino]-1-(3-morpholin-4-ylpropyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one?

The IUPAC name of 8-[3-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]anilino]-1-(3-morpholin-4-ylpropyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one (CID 70697003) is 8-[3-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]anilino]-1-(3-morpholin-4-ylpropyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one.

What is the SMILES notation for 8-[3-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]anilino]-1-(3-morpholin-4-ylpropyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one?

The canonical SMILES for 8-[3-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]anilino]-1-(3-morpholin-4-ylpropyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one is Cc1c(OCC(F)(F)F)ccnc1COc1cccc(Nc2ncnc3cc4oc(=O)n(CCCN5CCOCC5)c4cc23)c1.

What is the InChIKey of 8-[3-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]anilino]-1-(3-morpholin-4-ylpropyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one?

The InChIKey is VFJQEWCOMINXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O5/c1-20-25(35-7-6-27(20)44-18-31(32,33)34)17-43-22-5-2-4-21(14-22)38-29-23-15-26-28(16-24(23)36-19-37-29)45-30(41)40(26)9-3-8-39-10-12-42-13-11-39/h2,4-7,14-16,19H,3,8-13,17-18H2,1H3,(H,36,37,38).

What are the key properties of 8-[3-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]anilino]-1-(3-morpholin-4-ylpropyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one?

8-[3-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]anilino]-1-(3-morpholin-4-ylpropyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one has a molecular weight of 624.62 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]anilino]-1-(3-morpholin-4-ylpropyl)-[1,3]oxazolo[4,5-g]quinazolin-2-one is sourced from PubChem (CID 70697003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).