(4S)-4'-amino-6-fluoro-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one

C19H18FN3O2 — CID 12889303

IUPAC(4S)-4'-amino-6-fluoro-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one
SMILESC[C@@H](c1ccccc1)N1C(=O)N=C(N)[C@@]12CCOc1ccc(F)cc12
InChIInChI=1S/C19H18FN3O2/c1-12(13-5-3-2-4-6-13)23-18(24)22-17(21)19(23)9-10-25-16-8-7-14(20)11-15(16)19/h2-8,11-12H,9-10H2,1H3,(H2,21,22,24)/t12-,19-/m0/s1
InChIKeyZSHCYJPKOMQGAZ-BUXKBTBVSA-N
MW339.37 g/mol
LogP3.36
Rot. Bonds2

About (4S)-4'-amino-6-fluoro-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one

(4S)-4'-amino-6-fluoro-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one (PubChem CID 12889303) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is (4S)-4'-amino-6-fluoro-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one.

Molecular Properties

Compound Name(4S)-4'-amino-6-fluoro-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one
PubChem CID12889303
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Name(4S)-4'-amino-6-fluoro-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one
SMILESC[C@@H](c1ccccc1)N1C(=O)N=C(N)[C@@]12CCOc1ccc(F)cc12
InChIInChI=1S/C19H18FN3O2/c1-12(13-5-3-2-4-6-13)23-18(24)22-17(21)19(23)9-10-25-16-8-7-14(20)11-15(16)19/h2-8,11-12H,9-10H2,1H3,(H2,21,22,24)/t12-,19-/m0/s1
InChIKeyZSHCYJPKOMQGAZ-BUXKBTBVSA-N
XLogP3.36
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4'-amino-6-fluoro-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one?
The IUPAC name of (4S)-4'-amino-6-fluoro-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one (CID 12889303) is (4S)-4'-amino-6-fluoro-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one.
What is the SMILES notation for (4S)-4'-amino-6-fluoro-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one?
The canonical SMILES for (4S)-4'-amino-6-fluoro-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one is C[C@@H](c1ccccc1)N1C(=O)N=C(N)[C@@]12CCOc1ccc(F)cc12.
What is the InChIKey of (4S)-4'-amino-6-fluoro-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one?
The InChIKey is ZSHCYJPKOMQGAZ-BUXKBTBVSA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-12(13-5-3-2-4-6-13)23-18(24)22-17(21)19(23)9-10-25-16-8-7-14(20)11-15(16)19/h2-8,11-12H,9-10H2,1H3,(H2,21,22,24)/t12-,19-/m0/s1.
What are the key properties of (4S)-4'-amino-6-fluoro-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one?
(4S)-4'-amino-6-fluoro-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one has a molecular weight of 339.37 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4'-amino-6-fluoro-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-2'-one is sourced from PubChem (CID 12889303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).