6-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-7-(methylsulfonylmethylamino)-6,7,8,9-tetrahydroquinolizin-4-one

C24H26FN3O3S — CID 160611786

IUPAC6-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-7-(methylsulfonylmethylamino)-6,7,8,9-tetrahydroquinolizin-4-one
SMILESCc1ccc2n(c1=O)C(Cc1cccc(-c3cccc(F)c3)n1)C(NCS(C)(=O)=O)CC2
InChIInChI=1S/C24H26FN3O3S/c1-16-9-10-20-11-12-22(26-15-32(2,30)31)23(28(20)24(16)29)14-19-7-4-8-21(27-19)17-5-3-6-18(25)13-17/h3-10,13,22-23,26H,11-12,14-15H2,1-2H3
InChIKeyRFOVAFIVJNJFJC-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.05
Rot. Bonds6

About 6-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-7-(methylsulfonylmethylamino)-6,7,8,9-tetrahydroquinolizin-4-one

6-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-7-(methylsulfonylmethylamino)-6,7,8,9-tetrahydroquinolizin-4-one (PubChem CID 160611786) has the molecular formula C24H26FN3O3S and a molecular weight of 455.56 g/mol. Its IUPAC name is 6-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-7-(methylsulfonylmethylamino)-6,7,8,9-tetrahydroquinolizin-4-one.

Molecular Properties

Compound Name6-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-7-(methylsulfonylmethylamino)-6,7,8,9-tetrahydroquinolizin-4-one
PubChem CID160611786
Molecular FormulaC24H26FN3O3S
Molecular Weight455.56 g/mol
Exact Mass455.17
IUPAC Name6-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-7-(methylsulfonylmethylamino)-6,7,8,9-tetrahydroquinolizin-4-one
SMILESCc1ccc2n(c1=O)C(Cc1cccc(-c3cccc(F)c3)n1)C(NCS(C)(=O)=O)CC2
InChIInChI=1S/C24H26FN3O3S/c1-16-9-10-20-11-12-22(26-15-32(2,30)31)23(28(20)24(16)29)14-19-7-4-8-21(27-19)17-5-3-6-18(25)13-17/h3-10,13,22-23,26H,11-12,14-15H2,1-2H3
InChIKeyRFOVAFIVJNJFJC-UHFFFAOYSA-N
XLogP3.05
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-7-(methylsulfonylmethylamino)-6,7,8,9-tetrahydroquinolizin-4-one?
The IUPAC name of 6-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-7-(methylsulfonylmethylamino)-6,7,8,9-tetrahydroquinolizin-4-one (CID 160611786) is 6-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-7-(methylsulfonylmethylamino)-6,7,8,9-tetrahydroquinolizin-4-one.
What is the SMILES notation for 6-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-7-(methylsulfonylmethylamino)-6,7,8,9-tetrahydroquinolizin-4-one?
The canonical SMILES for 6-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-7-(methylsulfonylmethylamino)-6,7,8,9-tetrahydroquinolizin-4-one is Cc1ccc2n(c1=O)C(Cc1cccc(-c3cccc(F)c3)n1)C(NCS(C)(=O)=O)CC2.
What is the InChIKey of 6-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-7-(methylsulfonylmethylamino)-6,7,8,9-tetrahydroquinolizin-4-one?
The InChIKey is RFOVAFIVJNJFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3S/c1-16-9-10-20-11-12-22(26-15-32(2,30)31)23(28(20)24(16)29)14-19-7-4-8-21(27-19)17-5-3-6-18(25)13-17/h3-10,13,22-23,26H,11-12,14-15H2,1-2H3.
What are the key properties of 6-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-7-(methylsulfonylmethylamino)-6,7,8,9-tetrahydroquinolizin-4-one?
6-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-7-(methylsulfonylmethylamino)-6,7,8,9-tetrahydroquinolizin-4-one has a molecular weight of 455.56 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-7-(methylsulfonylmethylamino)-6,7,8,9-tetrahydroquinolizin-4-one is sourced from PubChem (CID 160611786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).