1'-(3-fluorobenzoyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

C28H35FN2O3 — CID 133067326

IUPAC1'-(3-fluorobenzoyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
SMILESCC(C)N1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cccc(F)c3)CC2)C1=O
InChIInChI=1S/C28H35FN2O3/c1-21(2)31-18-19-34-25-12-4-3-8-22(25)9-5-6-13-28(27(31)33)14-16-30(17-15-28)26(32)23-10-7-11-24(29)20-23/h3-4,7-8,10-12,20-21H,5-6,9,13-19H2,1-2H3
InChIKeyGWTUNGVVMROFHR-UHFFFAOYSA-N
MW466.60 g/mol
LogP5.09
Rot. Bonds2

About 1'-(3-fluorobenzoyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one

1'-(3-fluorobenzoyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (PubChem CID 133067326) has the molecular formula C28H35FN2O3 and a molecular weight of 466.60 g/mol. Its IUPAC name is 1'-(3-fluorobenzoyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.

Molecular Properties

Compound Name1'-(3-fluorobenzoyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
PubChem CID133067326
Molecular FormulaC28H35FN2O3
Molecular Weight466.60 g/mol
Exact Mass466.26
IUPAC Name1'-(3-fluorobenzoyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
SMILESCC(C)N1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cccc(F)c3)CC2)C1=O
InChIInChI=1S/C28H35FN2O3/c1-21(2)31-18-19-34-25-12-4-3-8-22(25)9-5-6-13-28(27(31)33)14-16-30(17-15-28)26(32)23-10-7-11-24(29)20-23/h3-4,7-8,10-12,20-21H,5-6,9,13-19H2,1-2H3
InChIKeyGWTUNGVVMROFHR-UHFFFAOYSA-N
XLogP5.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1'-(3-fluorobenzoyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one with MolForge

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Related Compounds

1'-(2,5-dimethylthiophene-3-carbonyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133072376
1'-(3-cyclobutylpropanoyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133066310
1'-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133072703
5-methyl-1'-(2-methylpropanoyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110065249
5-methyl-1'-(4-methyl-3-piperidin-1-ylbenzoyl)spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133070771
5-propan-2-yl-1'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 133066007
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-fluorophenyl)methanone
CID 110870583
1'-(2,6-dimethylbenzoyl)spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067164
1'-[4-(trifluoromethyl)benzoyl]spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110068864
1'-(4-methoxybenzoyl)spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067196
1'-acetylspiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110067163
1'-(6-oxo-1H-pyridine-3-carbonyl)spiro[2,5-dioxabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one
CID 110068883

Frequently Asked Questions

What is the IUPAC name of 1'-(3-fluorobenzoyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The IUPAC name of 1'-(3-fluorobenzoyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one (CID 133067326) is 1'-(3-fluorobenzoyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one.
What is the SMILES notation for 1'-(3-fluorobenzoyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The canonical SMILES for 1'-(3-fluorobenzoyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is CC(C)N1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cccc(F)c3)CC2)C1=O.
What is the InChIKey of 1'-(3-fluorobenzoyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
The InChIKey is GWTUNGVVMROFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN2O3/c1-21(2)31-18-19-34-25-12-4-3-8-22(25)9-5-6-13-28(27(31)33)14-16-30(17-15-28)26(32)23-10-7-11-24(29)20-23/h3-4,7-8,10-12,20-21H,5-6,9,13-19H2,1-2H3.
What are the key properties of 1'-(3-fluorobenzoyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one?
1'-(3-fluorobenzoyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one has a molecular weight of 466.60 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-fluorobenzoyl)-5-propan-2-ylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-6-one is sourced from PubChem (CID 133067326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).