1'-[1-(2-fluorophenyl)cyclopentanecarbonyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one

C31H39FN2O3 — CID 133070068

IUPAC1'-[1-(2-fluorophenyl)cyclopentanecarbonyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one
SMILESO=C1NCC2(CCCCCCOc3ccccc31)CCCN(C(=O)C1(c3ccccc3F)CCCC1)C2
InChIInChI=1S/C31H39FN2O3/c32-26-14-5-4-13-25(26)31(18-8-9-19-31)29(36)34-20-11-17-30(23-34)16-7-1-2-10-21-37-27-15-6-3-12-24(27)28(35)33-22-30/h3-6,12-15H,1-2,7-11,16-23H2,(H,33,35)
InChIKeyUQRLDCNPBHSAQY-UHFFFAOYSA-N
MW506.66 g/mol
LogP6.02
Rot. Bonds2

About 1'-[1-(2-fluorophenyl)cyclopentanecarbonyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one

1'-[1-(2-fluorophenyl)cyclopentanecarbonyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one (PubChem CID 133070068) has the molecular formula C31H39FN2O3 and a molecular weight of 506.66 g/mol. Its IUPAC name is 1'-[1-(2-fluorophenyl)cyclopentanecarbonyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one.

Molecular Properties

Compound Name1'-[1-(2-fluorophenyl)cyclopentanecarbonyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one
PubChem CID133070068
Molecular FormulaC31H39FN2O3
Molecular Weight506.66 g/mol
Exact Mass506.29
IUPAC Name1'-[1-(2-fluorophenyl)cyclopentanecarbonyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one
SMILESO=C1NCC2(CCCCCCOc3ccccc31)CCCN(C(=O)C1(c3ccccc3F)CCCC1)C2
InChIInChI=1S/C31H39FN2O3/c32-26-14-5-4-13-25(26)31(18-8-9-19-31)29(36)34-20-11-17-30(23-34)16-7-1-2-10-21-37-27-15-6-3-12-24(27)28(35)33-22-30/h3-6,12-15H,1-2,7-11,16-23H2,(H,33,35)
InChIKeyUQRLDCNPBHSAQY-UHFFFAOYSA-N
XLogP6.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.66
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1'-[1-(2-fluorophenyl)cyclopentanecarbonyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[1-(2-fluorophenyl)cyclopentanecarbonyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one?
The IUPAC name of 1'-[1-(2-fluorophenyl)cyclopentanecarbonyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one (CID 133070068) is 1'-[1-(2-fluorophenyl)cyclopentanecarbonyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one.
What is the SMILES notation for 1'-[1-(2-fluorophenyl)cyclopentanecarbonyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one?
The canonical SMILES for 1'-[1-(2-fluorophenyl)cyclopentanecarbonyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one is O=C1NCC2(CCCCCCOc3ccccc31)CCCN(C(=O)C1(c3ccccc3F)CCCC1)C2.
What is the InChIKey of 1'-[1-(2-fluorophenyl)cyclopentanecarbonyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one?
The InChIKey is UQRLDCNPBHSAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN2O3/c32-26-14-5-4-13-25(26)31(18-8-9-19-31)29(36)34-20-11-17-30(23-34)16-7-1-2-10-21-37-27-15-6-3-12-24(27)28(35)33-22-30/h3-6,12-15H,1-2,7-11,16-23H2,(H,33,35).
What are the key properties of 1'-[1-(2-fluorophenyl)cyclopentanecarbonyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one?
1'-[1-(2-fluorophenyl)cyclopentanecarbonyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one has a molecular weight of 506.66 g/mol, XLogP of 6.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-(2-fluorophenyl)cyclopentanecarbonyl]spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-9,3'-piperidine]-12-one is sourced from PubChem (CID 133070068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).