5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one

C31H33FN2O3 — CID 133066609

IUPAC5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one
SMILESO=C1NCCCc2ccccc2CN(C(=O)C2(c3ccccc3F)CCCC2)CCOc2ccccc21
InChIInChI=1S/C31H33FN2O3/c32-27-15-5-4-14-26(27)31(17-7-8-18-31)30(36)34-20-21-37-28-16-6-3-13-25(28)29(35)33-19-9-12-23-10-1-2-11-24(23)22-34/h1-6,10-11,13-16H,7-9,12,17-22H2,(H,33,35)
InChIKeyXKALJYHVQZZIFC-UHFFFAOYSA-N
MW500.61 g/mol
LogP5.42
Rot. Bonds2

About 5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one

5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one (PubChem CID 133066609) has the molecular formula C31H33FN2O3 and a molecular weight of 500.61 g/mol. Its IUPAC name is 5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one.

Molecular Properties

Compound Name5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one
PubChem CID133066609
Molecular FormulaC31H33FN2O3
Molecular Weight500.61 g/mol
Exact Mass500.25
IUPAC Name5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one
SMILESO=C1NCCCc2ccccc2CN(C(=O)C2(c3ccccc3F)CCCC2)CCOc2ccccc21
InChIInChI=1S/C31H33FN2O3/c32-27-15-5-4-14-26(27)31(17-7-8-18-31)30(36)34-20-21-37-28-16-6-3-13-25(28)29(35)33-19-9-12-23-10-1-2-11-24(23)22-34/h1-6,10-11,13-16H,7-9,12,17-22H2,(H,33,35)
InChIKeyXKALJYHVQZZIFC-UHFFFAOYSA-N
XLogP5.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.61
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one with MolForge

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Related Compounds

5-(2,4-difluorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one
CID 133067683
5-(4-chlorobenzoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one
CID 133067163
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
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 110411008
5-(2-phenylbutanoyl)-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one
CID 133070091
azepan-1-yl-[1-(2-fluorophenyl)cyclopentyl]methanone
CID 110436863
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
1-cyclopropyl-4-[1-(2-fluorophenyl)cyclopropanecarbonyl]piperazin-2-one
CID 71979870
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 110413122
1'-(2-aminoacetyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 110074342
[1-(2-fluorophenyl)cyclopropyl]-(2-methylmorpholin-4-yl)methanone
CID 110631401
1'-(1H-pyrazole-5-carbonyl)spiro[2,9-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,4'-piperidine]-13-one
CID 110067791

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one?
The IUPAC name of 5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one (CID 133066609) is 5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one.
What is the SMILES notation for 5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one?
The canonical SMILES for 5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one is O=C1NCCCc2ccccc2CN(C(=O)C2(c3ccccc3F)CCCC2)CCOc2ccccc21.
What is the InChIKey of 5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one?
The InChIKey is XKALJYHVQZZIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN2O3/c32-27-15-5-4-14-26(27)31(17-7-8-18-31)30(36)34-20-21-37-28-16-6-3-13-25(28)29(35)33-19-9-12-23-10-1-2-11-24(23)22-34/h1-6,10-11,13-16H,7-9,12,17-22H2,(H,33,35).
What are the key properties of 5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one?
5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one has a molecular weight of 500.61 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-fluorophenyl)cyclopentanecarbonyl]-2-oxa-5,16-diazatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-17-one is sourced from PubChem (CID 133066609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).