5-[(2'R,5R)-3-amino-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile

C28H25FN4O2 — CID 58423964

IUPAC5-[(2'R,5R)-3-amino-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile
SMILESCN1O[C@@]2(C[C@H](C3CCCc4ccccc43)Oc3ccc(-c4ccc(F)c(C#N)c4)cc32)N=C1N
InChIInChI=1S/C28H25FN4O2/c1-33-27(31)32-28(35-33)15-26(22-8-4-6-17-5-2-3-7-21(17)22)34-25-12-10-19(14-23(25)28)18-9-11-24(29)20(13-18)16-30/h2-3,5,7,9-14,22,26H,4,6,8,15H2,1H3,(H2,31,32)/t22?,26-,28-/m1/s1
InChIKeyGVXMFCXRJZXRTQ-QNWZRYLWSA-N
MW468.53 g/mol
LogP4.98
Rot. Bonds2

About 5-[(2'R,5R)-3-amino-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile

5-[(2'R,5R)-3-amino-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile (PubChem CID 58423964) has the molecular formula C28H25FN4O2 and a molecular weight of 468.53 g/mol. Its IUPAC name is 5-[(2'R,5R)-3-amino-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(2'R,5R)-3-amino-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile
PubChem CID58423964
Molecular FormulaC28H25FN4O2
Molecular Weight468.53 g/mol
Exact Mass468.20
IUPAC Name5-[(2'R,5R)-3-amino-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile
SMILESCN1O[C@@]2(C[C@H](C3CCCc4ccccc43)Oc3ccc(-c4ccc(F)c(C#N)c4)cc32)N=C1N
InChIInChI=1S/C28H25FN4O2/c1-33-27(31)32-28(35-33)15-26(22-8-4-6-17-5-2-3-7-21(17)22)34-25-12-10-19(14-23(25)28)18-9-11-24(29)20(13-18)16-30/h2-3,5,7,9-14,22,26H,4,6,8,15H2,1H3,(H2,31,32)/t22?,26-,28-/m1/s1
InChIKeyGVXMFCXRJZXRTQ-QNWZRYLWSA-N
XLogP4.98
TPSA83.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2'R,5R)-3-amino-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(2'R,5R)-3-amino-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile (CID 58423964) is 5-[(2'R,5R)-3-amino-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(2'R,5R)-3-amino-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(2'R,5R)-3-amino-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile is CN1O[C@@]2(C[C@H](C3CCCc4ccccc43)Oc3ccc(-c4ccc(F)c(C#N)c4)cc32)N=C1N.
What is the InChIKey of 5-[(2'R,5R)-3-amino-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile?
The InChIKey is GVXMFCXRJZXRTQ-QNWZRYLWSA-N. The full InChI is InChI=1S/C28H25FN4O2/c1-33-27(31)32-28(35-33)15-26(22-8-4-6-17-5-2-3-7-21(17)22)34-25-12-10-19(14-23(25)28)18-9-11-24(29)20(13-18)16-30/h2-3,5,7,9-14,22,26H,4,6,8,15H2,1H3,(H2,31,32)/t22?,26-,28-/m1/s1.
What are the key properties of 5-[(2'R,5R)-3-amino-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile?
5-[(2'R,5R)-3-amino-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile has a molecular weight of 468.53 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2'R,5R)-3-amino-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 58423964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).