8-cyclopropyl-6-[4-[2-(2-fluorophenyl)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile

C30H36FN3O2 — CID 71118525

About 8-cyclopropyl-6-[4-[2-(2-fluorophenyl)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile

8-cyclopropyl-6-[4-[2-(2-fluorophenyl)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile (PubChem CID 71118525) has the molecular formula C30H36FN3O2 and a molecular weight of 489.64 g/mol. Its IUPAC name is 8-cyclopropyl-6-[4-[2-(2-fluorophenyl)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile.

Molecular Properties

• Compound Name: 8-cyclopropyl-6-[4-[2-(2-fluorophenyl)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile
• PubChem CID: 71118525
• Molecular Formula: C30H36FN3O2
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.28
• IUPAC Name: 8-cyclopropyl-6-[4-[2-(2-fluorophenyl)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile
• SMILES: CC(C)C1CN(c2cc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)CCN1C(=O)Cc1ccccc1F
• InChI: InChI=1S/C30H36FN3O2/c1-19(2)28-17-33(11-12-34(28)29(35)13-21-7-5-6-8-26(21)31)27-14-22(20-9-10-20)25-18-36-30(3,4)15-23(25)24(27)16-32/h5-8,14,19-20,28H,9-13,15,17-18H2,1-4H3
• InChIKey: DLPBKKUKRYKOIS-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 56.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-6-[4-[2-(2-fluorophenyl)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile?

The IUPAC name of 8-cyclopropyl-6-[4-[2-(2-fluorophenyl)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile (CID 71118525) is 8-cyclopropyl-6-[4-[2-(2-fluorophenyl)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile.

What is the SMILES notation for 8-cyclopropyl-6-[4-[2-(2-fluorophenyl)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile?

The canonical SMILES for 8-cyclopropyl-6-[4-[2-(2-fluorophenyl)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile is CC(C)C1CN(c2cc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)CCN1C(=O)Cc1ccccc1F.

What is the InChIKey of 8-cyclopropyl-6-[4-[2-(2-fluorophenyl)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile?

The InChIKey is DLPBKKUKRYKOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O2/c1-19(2)28-17-33(11-12-34(28)29(35)13-21-7-5-6-8-26(21)31)27-14-22(20-9-10-20)25-18-36-30(3,4)15-23(25)24(27)16-32/h5-8,14,19-20,28H,9-13,15,17-18H2,1-4H3.

What are the key properties of 8-cyclopropyl-6-[4-[2-(2-fluorophenyl)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile?

8-cyclopropyl-6-[4-[2-(2-fluorophenyl)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile has a molecular weight of 489.64 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclopropyl-6-[4-[2-(2-fluorophenyl)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydroisochromene-5-carbonitrile is sourced from PubChem (CID 71118525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).