(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-1-one

C25H36FN5O2 — CID 166569374

About (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-1-one

(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 166569374) has the molecular formula C25H36FN5O2 and a molecular weight of 457.59 g/mol. Its IUPAC name is (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 166569374
• Molecular Formula: C25H36FN5O2
• Molecular Weight: 457.59 g/mol
• Exact Mass: 457.29
• IUPAC Name: (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
• SMILES: O=C(N1CCCC1)N1CCC2(CC1)C[C@H](CCN1CCN(c3ccc(F)cc3)CC1)NC2=O
• InChI: InChI=1S/C25H36FN5O2/c26-20-3-5-22(6-4-20)29-17-15-28(16-18-29)12-7-21-19-25(23(32)27-21)8-13-31(14-9-25)24(33)30-10-1-2-11-30/h3-6,21H,1-2,7-19H2,(H,27,32)/t21-/m0/s1
• InChIKey: MNKKDIVREBASIG-NRFANRHFSA-N
• XLogP: 2.52
• TPSA: 59.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.59
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?

The IUPAC name of (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-1-one (CID 166569374) is (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-1-one.

What is the SMILES notation for (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?

The canonical SMILES for (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-1-one is O=C(N1CCCC1)N1CCC2(CC1)C[C@H](CCN1CCN(c3ccc(F)cc3)CC1)NC2=O.

What is the InChIKey of (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?

The InChIKey is MNKKDIVREBASIG-NRFANRHFSA-N. The full InChI is InChI=1S/C25H36FN5O2/c26-20-3-5-22(6-4-20)29-17-15-28(16-18-29)12-7-21-19-25(23(32)27-21)8-13-31(14-9-25)24(33)30-10-1-2-11-30/h3-6,21H,1-2,7-19H2,(H,27,32)/t21-/m0/s1.

What are the key properties of (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-1-one?

(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 457.59 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 166569374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).