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

C19H18FN3O2 — CID 173428982

IUPAC(4S)-6-fluoro-4'-imino-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2'-one
SMILES[H]/N=C1\NC(=O)N([C@@H](C)c2ccccc2)[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
LogP3.57
Rot. Bonds2

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

(4S)-6-fluoro-4'-imino-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2'-one (PubChem CID 173428982) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is (4S)-6-fluoro-4'-imino-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2'-one.

Molecular Properties

Compound Name(4S)-6-fluoro-4'-imino-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2'-one
PubChem CID173428982
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Name(4S)-6-fluoro-4'-imino-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2'-one
SMILES[H]/N=C1\NC(=O)N([C@@H](C)c2ccccc2)[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
XLogP3.57
TPSA65.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4'-imino-1'-(2-methoxyethyl)spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2'-one
CID 138390077
6-fluoro-2',3'-dimethylspiro[2,3-dihydrochromene-4,1'-cyclopropane]
CID 58482280
1-fluoro-1-(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)propan-2-ol
CID 174495597
(4R)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid
CID 13298580
4'-imino-1'-methylspiro[1,2-dihydroindene-3,5'-imidazolidine]-2'-one
CID 138388524
3-[1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]spiro[1,3-oxazinane-6,4'-2,3-dihydrochromene]-2-one
CID 72710160
1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methylpropan-1-one
CID 58274962
6-fluoro-2'-oxospiro[2,3-dihydrochromene-4,3'-cyclopentane]-1'-carboxylic acid
CID 67871209
(4R)-4-(carbamoylamino)-6-fluoro-2,3-dihydrochromene-4-carboxylic acid;2-phenylethanamine
CID 173424452
1-benzyl-4-imino-5-methyl-5-propan-2-ylimidazolidin-2-one
CID 138390342
(1'S,4R)-N-(2-anilino-2-oxoethyl)-6-fluoro-N-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide
CID 128969201
2-[4-(aminomethyl)-6-fluoro-2,3-dihydrochromen-4-yl]acetic acid
CID 83912453

Frequently Asked Questions

What is the IUPAC name of (4S)-6-fluoro-4'-imino-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2'-one?
The IUPAC name of (4S)-6-fluoro-4'-imino-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2'-one (CID 173428982) is (4S)-6-fluoro-4'-imino-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2'-one.
What is the SMILES notation for (4S)-6-fluoro-4'-imino-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2'-one?
The canonical SMILES for (4S)-6-fluoro-4'-imino-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2'-one is [H]/N=C1\NC(=O)N([C@@H](C)c2ccccc2)[C@]12CCOc1ccc(F)cc12.
What is the InChIKey of (4S)-6-fluoro-4'-imino-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-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)-6-fluoro-4'-imino-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2'-one?
(4S)-6-fluoro-4'-imino-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2'-one has a molecular weight of 339.37 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-fluoro-4'-imino-1'-[(1S)-1-phenylethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2'-one is sourced from PubChem (CID 173428982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).