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

C22H26FN3O — CID 146639472

IUPACN-tert-butyl-7'-fluoro-2-methylspiro[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=C1NC(C)(C)C)c1ccccc1CCCc1c(F)cccc12
InChIInChI=1S/C22H26FN3O/c1-21(2,3)24-20-25-22(27-26(20)4)17-12-6-5-9-15(17)10-7-11-16-18(22)13-8-14-19(16)23/h5-6,8-9,12-14H,7,10-11H2,1-4H3,(H,24,25)
InChIKeyHKQNGKYOHQTMLK-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.14
Rot. Bonds

About N-tert-butyl-7'-fluoro-2-methylspiro[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-2-methylspiro[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 146639472) has the molecular formula C22H26FN3O and a molecular weight of 367.47 g/mol. Its IUPAC name is N-tert-butyl-7'-fluoro-2-methylspiro[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-2-methylspiro[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 CID146639472
Molecular FormulaC22H26FN3O
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC NameN-tert-butyl-7'-fluoro-2-methylspiro[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=C1NC(C)(C)C)c1ccccc1CCCc1c(F)cccc12
InChIInChI=1S/C22H26FN3O/c1-21(2,3)24-20-25-22(27-26(20)4)17-12-6-5-9-15(17)10-7-11-16-18(22)13-8-14-19(16)23/h5-6,8-9,12-14H,7,10-11H2,1-4H3,(H,24,25)
InChIKeyHKQNGKYOHQTMLK-UHFFFAOYSA-N
XLogP4.14
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-7'-fluoro-2-methylspiro[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-2-methylspiro[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 146639472) is N-tert-butyl-7'-fluoro-2-methylspiro[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-2-methylspiro[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-2-methylspiro[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=C1NC(C)(C)C)c1ccccc1CCCc1c(F)cccc12.
What is the InChIKey of N-tert-butyl-7'-fluoro-2-methylspiro[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 HKQNGKYOHQTMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O/c1-21(2,3)24-20-25-22(27-26(20)4)17-12-6-5-9-15(17)10-7-11-16-18(22)13-8-14-19(16)23/h5-6,8-9,12-14H,7,10-11H2,1-4H3,(H,24,25).
What are the key properties of N-tert-butyl-7'-fluoro-2-methylspiro[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-2-methylspiro[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 367.47 g/mol, XLogP of 4.14, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-7'-fluoro-2-methylspiro[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 146639472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).