(3S,4R)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one

C18H14N2O2 — CID 66906183

IUPAC(3S,4R)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one
SMILESO=C1O[C@@H](c2ccccc2)[C@H](n2ccnc2)c2ccccc21
InChIInChI=1S/C18H14N2O2/c21-18-15-9-5-4-8-14(15)16(20-11-10-19-12-20)17(22-18)13-6-2-1-3-7-13/h1-12,16-17H/t16-,17+/m1/s1
InChIKeyRKNVYNWJFIQLGP-SJORKVTESA-N
MW290.32 g/mol
LogP3.38
Rot. Bonds2

About (3S,4R)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one

(3S,4R)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one (PubChem CID 66906183) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is (3S,4R)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S,4R)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one
PubChem CID66906183
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name(3S,4R)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one
SMILESO=C1O[C@@H](c2ccccc2)[C@H](n2ccnc2)c2ccccc21
InChIInChI=1S/C18H14N2O2/c21-18-15-9-5-4-8-14(15)16(20-11-10-19-12-20)17(22-18)13-6-2-1-3-7-13/h1-12,16-17H/t16-,17+/m1/s1
InChIKeyRKNVYNWJFIQLGP-SJORKVTESA-N
XLogP3.38
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S,4R)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one (CID 66906183) is (3S,4R)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S,4R)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S,4R)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one is O=C1O[C@@H](c2ccccc2)[C@H](n2ccnc2)c2ccccc21.
What is the InChIKey of (3S,4R)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one?
The InChIKey is RKNVYNWJFIQLGP-SJORKVTESA-N. The full InChI is InChI=1S/C18H14N2O2/c21-18-15-9-5-4-8-14(15)16(20-11-10-19-12-20)17(22-18)13-6-2-1-3-7-13/h1-12,16-17H/t16-,17+/m1/s1.
What are the key properties of (3S,4R)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one?
(3S,4R)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one has a molecular weight of 290.32 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-imidazol-1-yl-3-phenyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 66906183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).