17'-(3-chloro-4-fluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine

C26H25ClFN3O — CID 91439785

IUPAC17'-(3-chloro-4-fluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine
SMILESCN1OC2(CCc3ccccc3CCCc3ccc(-c4ccc(F)c(Cl)c4)cc32)N=C1N
InChIInChI=1S/C26H25ClFN3O/c1-31-25(29)30-26(32-31)14-13-18-6-3-2-5-17(18)7-4-8-19-9-10-20(15-22(19)26)21-11-12-24(28)23(27)16-21/h2-3,5-6,9-12,15-16H,4,7-8,13-14H2,1H3,(H2,29,30)
InChIKeyODSDVKDNFVDFRG-UHFFFAOYSA-N
MW449.96 g/mol
LogP5.61
Rot. Bonds1

About 17'-(3-chloro-4-fluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine

17'-(3-chloro-4-fluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine (PubChem CID 91439785) has the molecular formula C26H25ClFN3O and a molecular weight of 449.96 g/mol. Its IUPAC name is 17'-(3-chloro-4-fluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine.

Molecular Properties

Compound Name17'-(3-chloro-4-fluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine
PubChem CID91439785
Molecular FormulaC26H25ClFN3O
Molecular Weight449.96 g/mol
Exact Mass449.17
IUPAC Name17'-(3-chloro-4-fluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine
SMILESCN1OC2(CCc3ccccc3CCCc3ccc(-c4ccc(F)c(Cl)c4)cc32)N=C1N
InChIInChI=1S/C26H25ClFN3O/c1-31-25(29)30-26(32-31)14-13-18-6-3-2-5-17(18)7-4-8-19-9-10-20(15-22(19)26)21-11-12-24(28)23(27)16-21/h2-3,5-6,9-12,15-16H,4,7-8,13-14H2,1H3,(H2,29,30)
InChIKeyODSDVKDNFVDFRG-UHFFFAOYSA-N
XLogP5.61
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 17'-(3-chloro-4-fluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine with MolForge

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Related Compounds

CID 46927170
CID 46927170
CID 58197101
CID 58197101
CID 58198251
CID 58198251
5-[3-(3-Chloro-4-fluorophenyl)phenyl]-2,5-dimethyl-1,2,4-oxadiazol-3-amine
CID 59262538
CID 88216989
CID 88216989
2-Methyl-17'-[3-(trifluoromethyl)phenyl]spiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine
CID 91068557
5-[3-(3-Chlorophenyl)phenyl]-2,5-dimethyl-1,2,4-oxadiazol-3-amine
CID 57911547
CID 58197685
CID 58197685
5-[3-(3,5-Dichlorophenyl)phenyl]-2,5-dimethyl-1,2,4-oxadiazol-3-amine
CID 59262437
5-[3-(2-Chlorophenyl)phenyl]-2,5-dimethyl-1,2,4-oxadiazol-3-amine
CID 59262504
17'-(3-Chlorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine
CID 91308929
CID 91576598
CID 91576598

Frequently Asked Questions

What is the IUPAC name of 17'-(3-chloro-4-fluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine?
The IUPAC name of 17'-(3-chloro-4-fluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine (CID 91439785) is 17'-(3-chloro-4-fluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine.
What is the SMILES notation for 17'-(3-chloro-4-fluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine?
The canonical SMILES for 17'-(3-chloro-4-fluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine is CN1OC2(CCc3ccccc3CCCc3ccc(-c4ccc(F)c(Cl)c4)cc32)N=C1N.
What is the InChIKey of 17'-(3-chloro-4-fluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine?
The InChIKey is ODSDVKDNFVDFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN3O/c1-31-25(29)30-26(32-31)14-13-18-6-3-2-5-17(18)7-4-8-19-9-10-20(15-22(19)26)21-11-12-24(28)23(27)16-21/h2-3,5-6,9-12,15-16H,4,7-8,13-14H2,1H3,(H2,29,30).
What are the key properties of 17'-(3-chloro-4-fluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine?
17'-(3-chloro-4-fluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine has a molecular weight of 449.96 g/mol, XLogP of 5.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17'-(3-chloro-4-fluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-3-amine is sourced from PubChem (CID 91439785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).