3-(2,2-difluoroethyl)-7-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]quinazolin-4-one

C21H22F2N6O — CID 126898034

About 3-(2,2-difluoroethyl)-7-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]quinazolin-4-one

3-(2,2-difluoroethyl)-7-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]quinazolin-4-one (PubChem CID 126898034) has the molecular formula C21H22F2N6O and a molecular weight of 412.44 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-7-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-(2,2-difluoroethyl)-7-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]quinazolin-4-one
• PubChem CID: 126898034
• Molecular Formula: C21H22F2N6O
• Molecular Weight: 412.44 g/mol
• Exact Mass: 412.18
• IUPAC Name: 3-(2,2-difluoroethyl)-7-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]quinazolin-4-one
• SMILES: O=c1c2ccc(N3CCN(c4cc5c(nn4)CCC5)CC3)cc2ncn1CC(F)F
• InChI: InChI=1S/C21H22F2N6O/c22-19(23)12-29-13-24-18-11-15(4-5-16(18)21(29)30)27-6-8-28(9-7-27)20-10-14-2-1-3-17(14)25-26-20/h4-5,10-11,13,19H,1-3,6-9,12H2
• InChIKey: QSLSHINXXKOPDL-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 67.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.44
LogP ≤ 5	2.27
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-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]quinazolin-4-one?

The IUPAC name of 3-(2,2-difluoroethyl)-7-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]quinazolin-4-one (CID 126898034) is 3-(2,2-difluoroethyl)-7-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]quinazolin-4-one.

What is the SMILES notation for 3-(2,2-difluoroethyl)-7-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]quinazolin-4-one?

The canonical SMILES for 3-(2,2-difluoroethyl)-7-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]quinazolin-4-one is O=c1c2ccc(N3CCN(c4cc5c(nn4)CCC5)CC3)cc2ncn1CC(F)F.

What is the InChIKey of 3-(2,2-difluoroethyl)-7-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]quinazolin-4-one?

The InChIKey is QSLSHINXXKOPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O/c22-19(23)12-29-13-24-18-11-15(4-5-16(18)21(29)30)27-6-8-28(9-7-27)20-10-14-2-1-3-17(14)25-26-20/h4-5,10-11,13,19H,1-3,6-9,12H2.

What are the key properties of 3-(2,2-difluoroethyl)-7-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]quinazolin-4-one?

3-(2,2-difluoroethyl)-7-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]quinazolin-4-one has a molecular weight of 412.44 g/mol, XLogP of 2.27, 4 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-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]quinazolin-4-one is sourced from PubChem (CID 126898034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).