N-tert-butyl-7'-fluoro-N,2-dimethylspiro[1,2,4-oxadiazole-5,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaene]-3-amine

C23H28FN3O — CID 146639662

IUPACN-tert-butyl-7'-fluoro-N,2-dimethylspiro[1,2,4-oxadiazole-5,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaene]-3-amine
SMILESCN1OC2(N=C1N(C)C(C)(C)C)c1ccccc1CCCc1c(F)cccc12
InChIInChI=1S/C23H28FN3O/c1-22(2,3)26(4)21-25-23(28-27(21)5)18-13-7-6-10-16(18)11-8-12-17-19(23)14-9-15-20(17)24/h6-7,9-10,13-15H,8,11-12H2,1-5H3
InChIKeyYTZZKAYCDDTASR-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.48
Rot. Bonds

About N-tert-butyl-7'-fluoro-N,2-dimethylspiro[1,2,4-oxadiazole-5,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaene]-3-amine

N-tert-butyl-7'-fluoro-N,2-dimethylspiro[1,2,4-oxadiazole-5,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaene]-3-amine (PubChem CID 146639662) has the molecular formula C23H28FN3O and a molecular weight of 381.50 g/mol. Its IUPAC name is N-tert-butyl-7'-fluoro-N,2-dimethylspiro[1,2,4-oxadiazole-5,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaene]-3-amine.

Molecular Properties

Compound NameN-tert-butyl-7'-fluoro-N,2-dimethylspiro[1,2,4-oxadiazole-5,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaene]-3-amine
PubChem CID146639662
Molecular FormulaC23H28FN3O
Molecular Weight381.50 g/mol
Exact Mass381.22
IUPAC NameN-tert-butyl-7'-fluoro-N,2-dimethylspiro[1,2,4-oxadiazole-5,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaene]-3-amine
SMILESCN1OC2(N=C1N(C)C(C)(C)C)c1ccccc1CCCc1c(F)cccc12
InChIInChI=1S/C23H28FN3O/c1-22(2,3)26(4)21-25-23(28-27(21)5)18-13-7-6-10-16(18)11-8-12-17-19(23)14-9-15-20(17)24/h6-7,9-10,13-15H,8,11-12H2,1-5H3
InChIKeyYTZZKAYCDDTASR-UHFFFAOYSA-N
XLogP4.48
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-7'-fluoro-N,2-dimethylspiro[1,2,4-oxadiazole-5,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaene]-3-amine?
The IUPAC name of N-tert-butyl-7'-fluoro-N,2-dimethylspiro[1,2,4-oxadiazole-5,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaene]-3-amine (CID 146639662) is N-tert-butyl-7'-fluoro-N,2-dimethylspiro[1,2,4-oxadiazole-5,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaene]-3-amine.
What is the SMILES notation for N-tert-butyl-7'-fluoro-N,2-dimethylspiro[1,2,4-oxadiazole-5,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaene]-3-amine?
The canonical SMILES for N-tert-butyl-7'-fluoro-N,2-dimethylspiro[1,2,4-oxadiazole-5,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaene]-3-amine is CN1OC2(N=C1N(C)C(C)(C)C)c1ccccc1CCCc1c(F)cccc12.
What is the InChIKey of N-tert-butyl-7'-fluoro-N,2-dimethylspiro[1,2,4-oxadiazole-5,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaene]-3-amine?
The InChIKey is YTZZKAYCDDTASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O/c1-22(2,3)26(4)21-25-23(28-27(21)5)18-13-7-6-10-16(18)11-8-12-17-19(23)14-9-15-20(17)24/h6-7,9-10,13-15H,8,11-12H2,1-5H3.
What are the key properties of N-tert-butyl-7'-fluoro-N,2-dimethylspiro[1,2,4-oxadiazole-5,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaene]-3-amine?
N-tert-butyl-7'-fluoro-N,2-dimethylspiro[1,2,4-oxadiazole-5,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaene]-3-amine has a molecular weight of 381.50 g/mol, XLogP of 4.48, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-7'-fluoro-N,2-dimethylspiro[1,2,4-oxadiazole-5,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3(8),4,6,12,14-hexaene]-3-amine is sourced from PubChem (CID 146639662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).