(7S)-1'-[(2-fluorophenyl)methyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one

C29H37FN2O3 — CID 133066320

IUPAC(7S)-1'-[(2-fluorophenyl)methyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
SMILESO=C1c2ccccc2OCC2(CCCCOC[C@@H]3CCCN13)CCN(Cc1ccccc1F)CC2
InChIInChI=1S/C29H37FN2O3/c30-26-11-3-1-8-23(26)20-31-17-14-29(15-18-31)13-5-6-19-34-21-24-9-7-16-32(24)28(33)25-10-2-4-12-27(25)35-22-29/h1-4,8,10-12,24H,5-7,9,13-22H2/t24-/m0/s1
InChIKeyOXBKYPPYRBPDNB-DEOSSOPVSA-N
MW480.62 g/mol
LogP5.29
Rot. Bonds2

About (7S)-1'-[(2-fluorophenyl)methyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one

(7S)-1'-[(2-fluorophenyl)methyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one (PubChem CID 133066320) has the molecular formula C29H37FN2O3 and a molecular weight of 480.62 g/mol. Its IUPAC name is (7S)-1'-[(2-fluorophenyl)methyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one.

Molecular Properties

Compound Name(7S)-1'-[(2-fluorophenyl)methyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
PubChem CID133066320
Molecular FormulaC29H37FN2O3
Molecular Weight480.62 g/mol
Exact Mass480.28
IUPAC Name(7S)-1'-[(2-fluorophenyl)methyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
SMILESO=C1c2ccccc2OCC2(CCCCOC[C@@H]3CCCN13)CCN(Cc1ccccc1F)CC2
InChIInChI=1S/C29H37FN2O3/c30-26-11-3-1-8-23(26)20-31-17-14-29(15-18-31)13-5-6-19-34-21-24-9-7-16-32(24)28(33)25-10-2-4-12-27(25)35-22-29/h1-4,8,10-12,24H,5-7,9,13-22H2/t24-/m0/s1
InChIKeyOXBKYPPYRBPDNB-DEOSSOPVSA-N
XLogP5.29
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7S)-1'-[(2-fluorophenyl)methyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one with MolForge

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Related Compounds

(7S)-1'-(pyrimidine-2-carbonyl)spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
CID 110067765
N-[2-oxo-2-[(7S)-2-oxospiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-1'-yl]ethyl]methanesulfonamide
CID 133071434
(7S)-1'-[3-(3-fluorophenoxy)propanoyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
CID 133071467
(7S)-1'-[3-(trifluoromethyl)benzoyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
CID 133068135
(7S)-1'-[2-(2,3-dihydro-1H-cyclopenta[b]indol-4-yl)acetyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one
CID 133067988
(6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 69061312
1'-(1-benzylpiperidin-4-yl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 133066777
1'-[(2-fluorophenyl)methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 133073290
12-methyl-1'-(4,4,4-trifluorobutanoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110073167
12-methyl-1'-(2-methylpropanoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110073180
1'-(2-hydroxycyclohexyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110066228
1'-(3-cyclopentylpropanoyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110074960

Frequently Asked Questions

What is the IUPAC name of (7S)-1'-[(2-fluorophenyl)methyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one?
The IUPAC name of (7S)-1'-[(2-fluorophenyl)methyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one (CID 133066320) is (7S)-1'-[(2-fluorophenyl)methyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one.
What is the SMILES notation for (7S)-1'-[(2-fluorophenyl)methyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one?
The canonical SMILES for (7S)-1'-[(2-fluorophenyl)methyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one is O=C1c2ccccc2OCC2(CCCCOC[C@@H]3CCCN13)CCN(Cc1ccccc1F)CC2.
What is the InChIKey of (7S)-1'-[(2-fluorophenyl)methyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one?
The InChIKey is OXBKYPPYRBPDNB-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H37FN2O3/c30-26-11-3-1-8-23(26)20-31-17-14-29(15-18-31)13-5-6-19-34-21-24-9-7-16-32(24)28(33)25-10-2-4-12-27(25)35-22-29/h1-4,8,10-12,24H,5-7,9,13-22H2/t24-/m0/s1.
What are the key properties of (7S)-1'-[(2-fluorophenyl)methyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one?
(7S)-1'-[(2-fluorophenyl)methyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one has a molecular weight of 480.62 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1'-[(2-fluorophenyl)methyl]spiro[9,16-dioxa-3-azatricyclo[15.4.0.03,7]henicosa-1(21),17,19-triene-14,4'-piperidine]-2-one is sourced from PubChem (CID 133066320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).