(4S)-7-fluoro-2-(3-methylimidazol-4-yl)-3,4-dihydro-2H-chromen-4-ol

C13H13FN2O2 — CID 104951809

IUPAC(4S)-7-fluoro-2-(3-methylimidazol-4-yl)-3,4-dihydro-2H-chromen-4-ol
SMILESCn1cncc1C1C[C@H](O)c2ccc(F)cc2O1
InChIInChI=1S/C13H13FN2O2/c1-16-7-15-6-10(16)13-5-11(17)9-3-2-8(14)4-12(9)18-13/h2-4,6-7,11,13,17H,5H2,1H3/t11-,13?/m0/s1
InChIKeyFFKMSCZYNLMRLB-AMGKYWFPSA-N
MW248.26 g/mol
LogP2.12
Rot. Bonds1

About (4S)-7-fluoro-2-(3-methylimidazol-4-yl)-3,4-dihydro-2H-chromen-4-ol

(4S)-7-fluoro-2-(3-methylimidazol-4-yl)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 104951809) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is (4S)-7-fluoro-2-(3-methylimidazol-4-yl)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(4S)-7-fluoro-2-(3-methylimidazol-4-yl)-3,4-dihydro-2H-chromen-4-ol
PubChem CID104951809
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name(4S)-7-fluoro-2-(3-methylimidazol-4-yl)-3,4-dihydro-2H-chromen-4-ol
SMILESCn1cncc1C1C[C@H](O)c2ccc(F)cc2O1
InChIInChI=1S/C13H13FN2O2/c1-16-7-15-6-10(16)13-5-11(17)9-3-2-8(14)4-12(9)18-13/h2-4,6-7,11,13,17H,5H2,1H3/t11-,13?/m0/s1
InChIKeyFFKMSCZYNLMRLB-AMGKYWFPSA-N
XLogP2.12
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-2-(3-ethylimidazol-4-yl)-7-fluoro-3,4-dihydro-2H-chromen-4-ol
CID 104951991
(4R)-7-fluoro-2-(3-propan-2-ylimidazol-4-yl)-3,4-dihydro-2H-chromen-4-ol
CID 104951594
6-methoxy-2-(3-methylimidazol-4-yl)-3,4-dihydro-2H-chromen-4-ol
CID 114715305
(4R)-6-fluoro-2-(3-propylimidazol-4-yl)-3,4-dihydro-2H-chromen-4-ol
CID 104948434
6-fluoro-2-(3-methylimidazol-4-yl)-N-propyl-3,4-dihydro-2H-chromen-4-amine
CID 114710770
2-(3,5-dimethylphenyl)-7-fluoro-3,4-dihydro-2H-chromen-4-ol
CID 114715712
(4S)-7-fluoro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 104951796
7-bromo-2-(3-ethylimidazol-4-yl)-3,4-dihydro-2H-chromen-4-ol
CID 114714825
(4S)-7-methoxy-2-(3-propylimidazol-4-yl)-3,4-dihydro-2H-chromen-4-ol
CID 104948826
7-fluoro-2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114715763
(4R)-2-(2,6-dichlorophenyl)-7-fluoro-3,4-dihydro-2H-chromen-4-ol
CID 104951630
2-(3,5-dichlorophenyl)-7-fluoro-3,4-dihydro-2H-chromen-4-ol
CID 114715772

Frequently Asked Questions

What is the IUPAC name of (4S)-7-fluoro-2-(3-methylimidazol-4-yl)-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (4S)-7-fluoro-2-(3-methylimidazol-4-yl)-3,4-dihydro-2H-chromen-4-ol (CID 104951809) is (4S)-7-fluoro-2-(3-methylimidazol-4-yl)-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (4S)-7-fluoro-2-(3-methylimidazol-4-yl)-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (4S)-7-fluoro-2-(3-methylimidazol-4-yl)-3,4-dihydro-2H-chromen-4-ol is Cn1cncc1C1C[C@H](O)c2ccc(F)cc2O1.
What is the InChIKey of (4S)-7-fluoro-2-(3-methylimidazol-4-yl)-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is FFKMSCZYNLMRLB-AMGKYWFPSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-16-7-15-6-10(16)13-5-11(17)9-3-2-8(14)4-12(9)18-13/h2-4,6-7,11,13,17H,5H2,1H3/t11-,13?/m0/s1.
What are the key properties of (4S)-7-fluoro-2-(3-methylimidazol-4-yl)-3,4-dihydro-2H-chromen-4-ol?
(4S)-7-fluoro-2-(3-methylimidazol-4-yl)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 248.26 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-fluoro-2-(3-methylimidazol-4-yl)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 104951809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).