5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-[(2-fluorophenyl)methyl]pyridine-3-carboxamide

C21H22FN3O4 — CID 109105514

About 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-[(2-fluorophenyl)methyl]pyridine-3-carboxamide

5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-[(2-fluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 109105514) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-[(2-fluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-[(2-fluorophenyl)methyl]pyridine-3-carboxamide
• PubChem CID: 109105514
• Molecular Formula: C21H22FN3O4
• Molecular Weight: 399.42 g/mol
• Exact Mass: 399.16
• IUPAC Name: 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-[(2-fluorophenyl)methyl]pyridine-3-carboxamide
• SMILES: O=C(NCc1ccccc1F)c1cncc(C(=O)N2CCC3(CC2)OCCO3)c1
• InChI: InChI=1S/C21H22FN3O4/c22-18-4-2-1-3-15(18)14-24-19(26)16-11-17(13-23-12-16)20(27)25-7-5-21(6-8-25)28-9-10-29-21/h1-4,11-13H,5-10,14H2,(H,24,26)
• InChIKey: MNRHVMJHJVBWDX-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.42
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-[(2-fluorophenyl)methyl]pyridine-3-carboxamide?

The IUPAC name of 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-[(2-fluorophenyl)methyl]pyridine-3-carboxamide (CID 109105514) is 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-[(2-fluorophenyl)methyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-[(2-fluorophenyl)methyl]pyridine-3-carboxamide?

The canonical SMILES for 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-[(2-fluorophenyl)methyl]pyridine-3-carboxamide is O=C(NCc1ccccc1F)c1cncc(C(=O)N2CCC3(CC2)OCCO3)c1.

What is the InChIKey of 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-[(2-fluorophenyl)methyl]pyridine-3-carboxamide?

The InChIKey is MNRHVMJHJVBWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c22-18-4-2-1-3-15(18)14-24-19(26)16-11-17(13-23-12-16)20(27)25-7-5-21(6-8-25)28-9-10-29-21/h1-4,11-13H,5-10,14H2,(H,24,26).

What are the key properties of 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-[(2-fluorophenyl)methyl]pyridine-3-carboxamide?

5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-[(2-fluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 399.42 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-[(2-fluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 109105514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).