16-chloro-1'-[5-(2-fluorophenyl)furan-2-carbonyl]spiro[2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-10,4'-piperidine]-13-one

C31H34ClFN2O4 — CID 133066492

About 16-chloro-1'-[5-(2-fluorophenyl)furan-2-carbonyl]spiro[2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-10,4'-piperidine]-13-one

16-chloro-1'-[5-(2-fluorophenyl)furan-2-carbonyl]spiro[2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-10,4'-piperidine]-13-one (PubChem CID 133066492) has the molecular formula C31H34ClFN2O4 and a molecular weight of 553.07 g/mol. Its IUPAC name is 16-chloro-1'-[5-(2-fluorophenyl)furan-2-carbonyl]spiro[2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-10,4'-piperidine]-13-one.

Molecular Properties

• Compound Name: 16-chloro-1'-[5-(2-fluorophenyl)furan-2-carbonyl]spiro[2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-10,4'-piperidine]-13-one
• PubChem CID: 133066492
• Molecular Formula: C31H34ClFN2O4
• Molecular Weight: 553.07 g/mol
• Exact Mass: 552.22
• IUPAC Name: 16-chloro-1'-[5-(2-fluorophenyl)furan-2-carbonyl]spiro[2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-10,4'-piperidine]-13-one
• SMILES: O=C1NCC2(CCCCCCCOc3ccc(Cl)cc31)CCN(C(=O)c1ccc(-c3ccccc3F)o1)CC2
• InChI: InChI=1S/C31H34ClFN2O4/c32-22-10-11-26-24(20-22)29(36)34-21-31(14-6-2-1-3-7-19-38-26)15-17-35(18-16-31)30(37)28-13-12-27(39-28)23-8-4-5-9-25(23)33/h4-5,8-13,20H,1-3,6-7,14-19,21H2,(H,34,36)
• InChIKey: FEJPZVSSLPYHMI-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.07
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 16-chloro-1'-[5-(2-fluorophenyl)furan-2-carbonyl]spiro[2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-10,4'-piperidine]-13-one?

The IUPAC name of 16-chloro-1'-[5-(2-fluorophenyl)furan-2-carbonyl]spiro[2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-10,4'-piperidine]-13-one (CID 133066492) is 16-chloro-1'-[5-(2-fluorophenyl)furan-2-carbonyl]spiro[2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-10,4'-piperidine]-13-one.

What is the SMILES notation for 16-chloro-1'-[5-(2-fluorophenyl)furan-2-carbonyl]spiro[2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-10,4'-piperidine]-13-one?

The canonical SMILES for 16-chloro-1'-[5-(2-fluorophenyl)furan-2-carbonyl]spiro[2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-10,4'-piperidine]-13-one is O=C1NCC2(CCCCCCCOc3ccc(Cl)cc31)CCN(C(=O)c1ccc(-c3ccccc3F)o1)CC2.

What is the InChIKey of 16-chloro-1'-[5-(2-fluorophenyl)furan-2-carbonyl]spiro[2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-10,4'-piperidine]-13-one?

The InChIKey is FEJPZVSSLPYHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClFN2O4/c32-22-10-11-26-24(20-22)29(36)34-21-31(14-6-2-1-3-7-19-38-26)15-17-35(18-16-31)30(37)28-13-12-27(39-28)23-8-4-5-9-25(23)33/h4-5,8-13,20H,1-3,6-7,14-19,21H2,(H,34,36).

What are the key properties of 16-chloro-1'-[5-(2-fluorophenyl)furan-2-carbonyl]spiro[2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-10,4'-piperidine]-13-one?

16-chloro-1'-[5-(2-fluorophenyl)furan-2-carbonyl]spiro[2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-10,4'-piperidine]-13-one has a molecular weight of 553.07 g/mol, XLogP of 7.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-chloro-1'-[5-(2-fluorophenyl)furan-2-carbonyl]spiro[2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-10,4'-piperidine]-13-one is sourced from PubChem (CID 133066492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).