1-[2-(3-fluorophenyl)ethyl]-5-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one

C25H31FN4O2 — CID 45250759

About 1-[2-(3-fluorophenyl)ethyl]-5-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one

1-[2-(3-fluorophenyl)ethyl]-5-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one (PubChem CID 45250759) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-5-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one.

Molecular Properties

• Compound Name: 1-[2-(3-fluorophenyl)ethyl]-5-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• PubChem CID: 45250759
• Molecular Formula: C25H31FN4O2
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.24
• IUPAC Name: 1-[2-(3-fluorophenyl)ethyl]-5-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• SMILES: O=C1CCC(C(=O)N2CCCN(Cc3ccncc3)CC2)CN1CCc1cccc(F)c1
• InChI: InChI=1S/C25H31FN4O2/c26-23-4-1-3-20(17-23)9-14-30-19-22(5-6-24(30)31)25(32)29-13-2-12-28(15-16-29)18-21-7-10-27-11-8-21/h1,3-4,7-8,10-11,17,22H,2,5-6,9,12-16,18-19H2
• InChIKey: XMWZAMAKPOCDME-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 56.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-5-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one?

The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-5-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one (CID 45250759) is 1-[2-(3-fluorophenyl)ethyl]-5-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one.

What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-5-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one?

The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-5-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one is O=C1CCC(C(=O)N2CCCN(Cc3ccncc3)CC2)CN1CCc1cccc(F)c1.

What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-5-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one?

The InChIKey is XMWZAMAKPOCDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O2/c26-23-4-1-3-20(17-23)9-14-30-19-22(5-6-24(30)31)25(32)29-13-2-12-28(15-16-29)18-21-7-10-27-11-8-21/h1,3-4,7-8,10-11,17,22H,2,5-6,9,12-16,18-19H2.

What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-5-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one?

1-[2-(3-fluorophenyl)ethyl]-5-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one has a molecular weight of 438.55 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-fluorophenyl)ethyl]-5-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one is sourced from PubChem (CID 45250759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).