(3S)-3-[(2'S,5S)-3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol

C24H27F2N3O3 — CID 58423844

IUPAC(3S)-3-[(2'S,5S)-3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol
SMILESCC(C)=C[C@H](CCO)[C@@H]1C[C@@]2(N=C(N)N(C)O2)c2cc(-c3cc(F)cc(F)c3)ccc2O1
InChIInChI=1S/C24H27F2N3O3/c1-14(2)8-16(6-7-30)22-13-24(28-23(27)29(3)32-24)20-11-15(4-5-21(20)31-22)17-9-18(25)12-19(26)10-17/h4-5,8-12,16,22,30H,6-7,13H2,1-3H3,(H2,27,28)/t16-,22-,24-/m0/s1
InChIKeyNYJPHXRPIFIGQR-DQLWACAZSA-N
MW443.49 g/mol
LogP4.09
Rot. Bonds5

About (3S)-3-[(2'S,5S)-3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol

(3S)-3-[(2'S,5S)-3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol (PubChem CID 58423844) has the molecular formula C24H27F2N3O3 and a molecular weight of 443.49 g/mol. Its IUPAC name is (3S)-3-[(2'S,5S)-3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol.

Molecular Properties

Compound Name(3S)-3-[(2'S,5S)-3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol
PubChem CID58423844
Molecular FormulaC24H27F2N3O3
Molecular Weight443.49 g/mol
Exact Mass443.20
IUPAC Name(3S)-3-[(2'S,5S)-3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol
SMILESCC(C)=C[C@H](CCO)[C@@H]1C[C@@]2(N=C(N)N(C)O2)c2cc(-c3cc(F)cc(F)c3)ccc2O1
InChIInChI=1S/C24H27F2N3O3/c1-14(2)8-16(6-7-30)22-13-24(28-23(27)29(3)32-24)20-11-15(4-5-21(20)31-22)17-9-18(25)12-19(26)10-17/h4-5,8-12,16,22,30H,6-7,13H2,1-3H3,(H2,27,28)/t16-,22-,24-/m0/s1
InChIKeyNYJPHXRPIFIGQR-DQLWACAZSA-N
XLogP4.09
TPSA80.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2'S,5S)-3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol?
The IUPAC name of (3S)-3-[(2'S,5S)-3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol (CID 58423844) is (3S)-3-[(2'S,5S)-3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol.
What is the SMILES notation for (3S)-3-[(2'S,5S)-3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol?
The canonical SMILES for (3S)-3-[(2'S,5S)-3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol is CC(C)=C[C@H](CCO)[C@@H]1C[C@@]2(N=C(N)N(C)O2)c2cc(-c3cc(F)cc(F)c3)ccc2O1.
What is the InChIKey of (3S)-3-[(2'S,5S)-3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol?
The InChIKey is NYJPHXRPIFIGQR-DQLWACAZSA-N. The full InChI is InChI=1S/C24H27F2N3O3/c1-14(2)8-16(6-7-30)22-13-24(28-23(27)29(3)32-24)20-11-15(4-5-21(20)31-22)17-9-18(25)12-19(26)10-17/h4-5,8-12,16,22,30H,6-7,13H2,1-3H3,(H2,27,28)/t16-,22-,24-/m0/s1.
What are the key properties of (3S)-3-[(2'S,5S)-3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol?
(3S)-3-[(2'S,5S)-3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol has a molecular weight of 443.49 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2'S,5S)-3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol is sourced from PubChem (CID 58423844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).