1-(3-fluorophenyl)-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]propan-2-one

C33H30FN5O — CID 149146623

About 1-(3-fluorophenyl)-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]propan-2-one

1-(3-fluorophenyl)-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]propan-2-one (PubChem CID 149146623) has the molecular formula C33H30FN5O and a molecular weight of 531.64 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-(3-fluorophenyl)-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]propan-2-one
• PubChem CID: 149146623
• Molecular Formula: C33H30FN5O
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.24
• IUPAC Name: 1-(3-fluorophenyl)-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]propan-2-one
• SMILES: O=C(Cc1ccc(-c2ccc3ncc(N4CCN(Cc5cccnc5)CC4)nc3c2)cc1)Cc1cccc(F)c1
• InChI: InChI=1S/C33H30FN5O/c34-29-5-1-3-25(17-29)19-30(40)18-24-6-8-27(9-7-24)28-10-11-31-32(20-28)37-33(22-36-31)39-15-13-38(14-16-39)23-26-4-2-12-35-21-26/h1-12,17,20-22H,13-16,18-19,23H2
• InChIKey: RKPICYFKUWIYLC-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 62.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]propan-2-one?

The IUPAC name of 1-(3-fluorophenyl)-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]propan-2-one (CID 149146623) is 1-(3-fluorophenyl)-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]propan-2-one.

What is the SMILES notation for 1-(3-fluorophenyl)-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]propan-2-one?

The canonical SMILES for 1-(3-fluorophenyl)-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]propan-2-one is O=C(Cc1ccc(-c2ccc3ncc(N4CCN(Cc5cccnc5)CC4)nc3c2)cc1)Cc1cccc(F)c1.

What is the InChIKey of 1-(3-fluorophenyl)-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]propan-2-one?

The InChIKey is RKPICYFKUWIYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O/c34-29-5-1-3-25(17-29)19-30(40)18-24-6-8-27(9-7-24)28-10-11-31-32(20-28)37-33(22-36-31)39-15-13-38(14-16-39)23-26-4-2-12-35-21-26/h1-12,17,20-22H,13-16,18-19,23H2.

What are the key properties of 1-(3-fluorophenyl)-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]propan-2-one?

1-(3-fluorophenyl)-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]propan-2-one has a molecular weight of 531.64 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-fluorophenyl)-3-[4-[3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoxalin-6-yl]phenyl]propan-2-one is sourced from PubChem (CID 149146623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).