(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C27H25FN4O2S — CID 2547090

IUPAC(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESC[C@@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C27H25FN4O2S/c1-19(26(33)31-17-9-11-20-10-5-7-15-23(20)31)35-27-30-29-25(32(27)21-12-3-2-4-13-21)18-34-24-16-8-6-14-22(24)28/h2-8,10,12-16,19H,9,11,17-18H2,1H3/t19-/m1/s1
InChIKeyFBKKUJBAZHAIOS-LJQANCHMSA-N
MW488.59 g/mol
LogP5.45
Rot. Bonds7

About (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 2547090) has the molecular formula C27H25FN4O2S and a molecular weight of 488.59 g/mol. Its IUPAC name is (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID2547090
Molecular FormulaC27H25FN4O2S
Molecular Weight488.59 g/mol
Exact Mass488.17
IUPAC Name(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESC[C@@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C27H25FN4O2S/c1-19(26(33)31-17-9-11-20-10-5-7-15-23(20)31)35-27-30-29-25(32(27)21-12-3-2-4-13-21)18-34-24-16-8-6-14-22(24)28/h2-8,10,12-16,19H,9,11,17-18H2,1H3/t19-/m1/s1
InChIKeyFBKKUJBAZHAIOS-LJQANCHMSA-N
XLogP5.45
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

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CID 2448958
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CID 42977106
methyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 2547090) is (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is C[C@@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)N1CCCc2ccccc21.
What is the InChIKey of (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is FBKKUJBAZHAIOS-LJQANCHMSA-N. The full InChI is InChI=1S/C27H25FN4O2S/c1-19(26(33)31-17-9-11-20-10-5-7-15-23(20)31)35-27-30-29-25(32(27)21-12-3-2-4-13-21)18-34-24-16-8-6-14-22(24)28/h2-8,10,12-16,19H,9,11,17-18H2,1H3/t19-/m1/s1.
What are the key properties of (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 488.59 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 2547090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).