(3S)-1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one

C26H28FN3O2 — CID 58120186

IUPAC(3S)-1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one
SMILESCc1ccc(Cn2cncc2CC[C@H]2CCN(C3CCOc4ccc(F)cc43)C2=O)cc1
InChIInChI=1S/C26H28FN3O2/c1-18-2-4-19(5-3-18)16-29-17-28-15-22(29)8-6-20-10-12-30(26(20)31)24-11-13-32-25-9-7-21(27)14-23(24)25/h2-5,7,9,14-15,17,20,24H,6,8,10-13,16H2,1H3/t20-,24?/m0/s1
InChIKeyOXOLYLQKWYAIQG-QHELBMECSA-N
MW433.53 g/mol
LogP4.68
Rot. Bonds6

About (3S)-1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one

(3S)-1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one (PubChem CID 58120186) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is (3S)-1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one
PubChem CID58120186
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC Name(3S)-1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one
SMILESCc1ccc(Cn2cncc2CC[C@H]2CCN(C3CCOc4ccc(F)cc43)C2=O)cc1
InChIInChI=1S/C26H28FN3O2/c1-18-2-4-19(5-3-18)16-29-17-28-15-22(29)8-6-20-10-12-30(26(20)31)24-11-13-32-25-9-7-21(27)14-23(24)25/h2-5,7,9,14-15,17,20,24H,6,8,10-13,16H2,1H3/t20-,24?/m0/s1
InChIKeyOXOLYLQKWYAIQG-QHELBMECSA-N
XLogP4.68
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of (3S)-1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one (CID 58120186) is (3S)-1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one is Cc1ccc(Cn2cncc2CC[C@H]2CCN(C3CCOc4ccc(F)cc43)C2=O)cc1.
What is the InChIKey of (3S)-1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one?
The InChIKey is OXOLYLQKWYAIQG-QHELBMECSA-N. The full InChI is InChI=1S/C26H28FN3O2/c1-18-2-4-19(5-3-18)16-29-17-28-15-22(29)8-6-20-10-12-30(26(20)31)24-11-13-32-25-9-7-21(27)14-23(24)25/h2-5,7,9,14-15,17,20,24H,6,8,10-13,16H2,1H3/t20-,24?/m0/s1.
What are the key properties of (3S)-1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one?
(3S)-1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one has a molecular weight of 433.53 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[2-[3-[(4-methylphenyl)methyl]imidazol-4-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 58120186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).