3-(4-fluoro-N-methylanilino)-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one

C34H43FN4O2 — CID 110066392

About 3-(4-fluoro-N-methylanilino)-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one

3-(4-fluoro-N-methylanilino)-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one (PubChem CID 110066392) has the molecular formula C34H43FN4O2 and a molecular weight of 558.74 g/mol. Its IUPAC name is 3-(4-fluoro-N-methylanilino)-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(4-fluoro-N-methylanilino)-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one
• PubChem CID: 110066392
• Molecular Formula: C34H43FN4O2
• Molecular Weight: 558.74 g/mol
• Exact Mass: 558.34
• IUPAC Name: 3-(4-fluoro-N-methylanilino)-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one
• SMILES: CN(CCC(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccncc3)C2)CC1)c1ccc(F)cc1
• InChI: InChI=1S/C34H43FN4O2/c1-37(31-11-9-30(35)10-12-31)21-15-33(40)39-22-17-34(18-23-39)16-5-4-7-29-6-2-3-8-32(29)41-25-24-38(27-34)26-28-13-19-36-20-14-28/h2-3,6,8-14,19-20H,4-5,7,15-18,21-27H2,1H3
• InChIKey: KUZDXOKCRXAWGT-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 48.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.74
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-N-methylanilino)-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one?

The IUPAC name of 3-(4-fluoro-N-methylanilino)-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one (CID 110066392) is 3-(4-fluoro-N-methylanilino)-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one.

What is the SMILES notation for 3-(4-fluoro-N-methylanilino)-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one?

The canonical SMILES for 3-(4-fluoro-N-methylanilino)-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one is CN(CCC(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccncc3)C2)CC1)c1ccc(F)cc1.

What is the InChIKey of 3-(4-fluoro-N-methylanilino)-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one?

The InChIKey is KUZDXOKCRXAWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN4O2/c1-37(31-11-9-30(35)10-12-31)21-15-33(40)39-22-17-34(18-23-39)16-5-4-7-29-6-2-3-8-32(29)41-25-24-38(27-34)26-28-13-19-36-20-14-28/h2-3,6,8-14,19-20H,4-5,7,15-18,21-27H2,1H3.

What are the key properties of 3-(4-fluoro-N-methylanilino)-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one?

3-(4-fluoro-N-methylanilino)-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one has a molecular weight of 558.74 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluoro-N-methylanilino)-1-[5-(pyridin-4-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one is sourced from PubChem (CID 110066392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).