3-(2,2-difluoroethyl)-7-[4-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]quinazolin-4-one

C21H25F2N5O2 — CID 126898139

About 3-(2,2-difluoroethyl)-7-[4-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]quinazolin-4-one

3-(2,2-difluoroethyl)-7-[4-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]quinazolin-4-one (PubChem CID 126898139) has the molecular formula C21H25F2N5O2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-7-[4-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-(2,2-difluoroethyl)-7-[4-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]quinazolin-4-one
• PubChem CID: 126898139
• Molecular Formula: C21H25F2N5O2
• Molecular Weight: 417.46 g/mol
• Exact Mass: 417.20
• IUPAC Name: 3-(2,2-difluoroethyl)-7-[4-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]quinazolin-4-one
• SMILES: CC(C)c1cnc(CN2CCN(c3ccc4c(=O)n(CC(F)F)cnc4c3)CC2)o1
• InChI: InChI=1S/C21H25F2N5O2/c1-14(2)18-10-24-20(30-18)12-26-5-7-27(8-6-26)15-3-4-16-17(9-15)25-13-28(21(16)29)11-19(22)23/h3-4,9-10,13-14,19H,5-8,11-12H2,1-2H3
• InChIKey: LSBMSWBNQPDXNC-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 67.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.46
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-7-[4-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]quinazolin-4-one?

The IUPAC name of 3-(2,2-difluoroethyl)-7-[4-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]quinazolin-4-one (CID 126898139) is 3-(2,2-difluoroethyl)-7-[4-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]quinazolin-4-one.

What is the SMILES notation for 3-(2,2-difluoroethyl)-7-[4-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]quinazolin-4-one?

The canonical SMILES for 3-(2,2-difluoroethyl)-7-[4-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]quinazolin-4-one is CC(C)c1cnc(CN2CCN(c3ccc4c(=O)n(CC(F)F)cnc4c3)CC2)o1.

What is the InChIKey of 3-(2,2-difluoroethyl)-7-[4-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]quinazolin-4-one?

The InChIKey is LSBMSWBNQPDXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O2/c1-14(2)18-10-24-20(30-18)12-26-5-7-27(8-6-26)15-3-4-16-17(9-15)25-13-28(21(16)29)11-19(22)23/h3-4,9-10,13-14,19H,5-8,11-12H2,1-2H3.

What are the key properties of 3-(2,2-difluoroethyl)-7-[4-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]quinazolin-4-one?

3-(2,2-difluoroethyl)-7-[4-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]quinazolin-4-one has a molecular weight of 417.46 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-difluoroethyl)-7-[4-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]quinazolin-4-one is sourced from PubChem (CID 126898139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).