1'-[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one

C30H34FN3O4 — CID 133072634

IUPAC1'-[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one
SMILESO=C(c1conc1-c1ccc(F)cc1)N1CCC2(CCCCCc3ccccc3OCCCNC2=O)CC1
InChIInChI=1S/C30H34FN3O4/c31-24-12-10-23(11-13-24)27-25(21-38-33-27)28(35)34-18-15-30(16-19-34)14-5-1-2-7-22-8-3-4-9-26(22)37-20-6-17-32-29(30)36/h3-4,8-13,21H,1-2,5-7,14-20H2,(H,32,36)
InChIKeyLOMCFMBHBQIPSM-UHFFFAOYSA-N
MW519.62 g/mol
LogP5.40
Rot. Bonds2

About 1'-[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one

1'-[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one (PubChem CID 133072634) has the molecular formula C30H34FN3O4 and a molecular weight of 519.62 g/mol. Its IUPAC name is 1'-[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one.

Molecular Properties

Compound Name1'-[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one
PubChem CID133072634
Molecular FormulaC30H34FN3O4
Molecular Weight519.62 g/mol
Exact Mass519.25
IUPAC Name1'-[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one
SMILESO=C(c1conc1-c1ccc(F)cc1)N1CCC2(CCCCCc3ccccc3OCCCNC2=O)CC1
InChIInChI=1S/C30H34FN3O4/c31-24-12-10-23(11-13-24)27-25(21-38-33-27)28(35)34-18-15-30(16-19-34)14-5-1-2-7-22-8-3-4-9-26(22)37-20-6-17-32-29(30)36/h3-4,8-13,21H,1-2,5-7,14-20H2,(H,32,36)
InChIKeyLOMCFMBHBQIPSM-UHFFFAOYSA-N
XLogP5.40
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1'-[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one with MolForge

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Related Compounds

1'-(4-methylpyrimidine-5-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one
CID 110074759
1'-(quinoline-6-carbonyl)spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one
CID 110064252
1'-(1H-indazole-3-carbonyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110067946
1'-(3-cyclopropyl-1-ethylpyrazole-5-carbonyl)spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 155990066
1'-[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 110064171
1'-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133069965
1'-[1-(1-methylsulfonylpyrrolidin-3-yl)pyrazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133070750
N-cyclohexyl-2-[2-oxo-3-(6-oxospiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-1'-carbonyl)-1-pyridinyl]acetamide
CID 133068295
1'-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one
CID 110064251
1'-(2-methylbenzoyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133069247
1'-[2-[3-(hydroxymethyl)phenoxy]acetyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133067557
N-[2-(4-fluorophenyl)-2-methylpropyl]-2-(6-oxospiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)acetamide
CID 133068438

Frequently Asked Questions

What is the IUPAC name of 1'-[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one?
The IUPAC name of 1'-[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one (CID 133072634) is 1'-[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one.
What is the SMILES notation for 1'-[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one?
The canonical SMILES for 1'-[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one is O=C(c1conc1-c1ccc(F)cc1)N1CCC2(CCCCCc3ccccc3OCCCNC2=O)CC1.
What is the InChIKey of 1'-[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one?
The InChIKey is LOMCFMBHBQIPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O4/c31-24-12-10-23(11-13-24)27-25(21-38-33-27)28(35)34-18-15-30(16-19-34)14-5-1-2-7-22-8-3-4-9-26(22)37-20-6-17-32-29(30)36/h3-4,8-13,21H,1-2,5-7,14-20H2,(H,32,36).
What are the key properties of 1'-[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one?
1'-[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one has a molecular weight of 519.62 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(4-fluorophenyl)-1,2-oxazole-4-carbonyl]spiro[2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-8,4'-piperidine]-7-one is sourced from PubChem (CID 133072634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).