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

C25H27FN4O3 — CID 58423947

IUPAC3-[3-amino-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol
SMILES[C-]#[N+]c1ccc(F)c(-c2ccc3c(c2)C2(CC(C(C=C(C)C)CCO)O3)N=C(N)N(C)O2)c1
InChIInChI=1S/C25H27FN4O3/c1-15(2)11-17(9-10-31)23-14-25(29-24(27)30(4)33-25)20-12-16(5-8-22(20)32-23)19-13-18(28-3)6-7-21(19)26/h5-8,11-13,17,23,31H,9-10,14H2,1-2,4H3,(H2,27,29)
InChIKeyYMBLHWPTVDAQNM-UHFFFAOYSA-N
MW450.51 g/mol
LogP4.50
Rot. Bonds5

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

3-[3-amino-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol (PubChem CID 58423947) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 3-[3-amino-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol.

Molecular Properties

Compound Name3-[3-amino-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol
PubChem CID58423947
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name3-[3-amino-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol
SMILES[C-]#[N+]c1ccc(F)c(-c2ccc3c(c2)C2(CC(C(C=C(C)C)CCO)O3)N=C(N)N(C)O2)c1
InChIInChI=1S/C25H27FN4O3/c1-15(2)11-17(9-10-31)23-14-25(29-24(27)30(4)33-25)20-12-16(5-8-22(20)32-23)19-13-18(28-3)6-7-21(19)26/h5-8,11-13,17,23,31H,9-10,14H2,1-2,4H3,(H2,27,29)
InChIKeyYMBLHWPTVDAQNM-UHFFFAOYSA-N
XLogP4.50
TPSA84.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol?
The IUPAC name of 3-[3-amino-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol (CID 58423947) is 3-[3-amino-6'-(2-fluoro-5-isocyanophenyl)-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 3-[3-amino-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol?
The canonical SMILES for 3-[3-amino-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol is [C-]#[N+]c1ccc(F)c(-c2ccc3c(c2)C2(CC(C(C=C(C)C)CCO)O3)N=C(N)N(C)O2)c1.
What is the InChIKey of 3-[3-amino-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol?
The InChIKey is YMBLHWPTVDAQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-15(2)11-17(9-10-31)23-14-25(29-24(27)30(4)33-25)20-12-16(5-8-22(20)32-23)19-13-18(28-3)6-7-21(19)26/h5-8,11-13,17,23,31H,9-10,14H2,1-2,4H3,(H2,27,29).
What are the key properties of 3-[3-amino-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol?
3-[3-amino-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol has a molecular weight of 450.51 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol is sourced from PubChem (CID 58423947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).