N-[(3S,4S)-4-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide

C23H23F2N3O3S — CID 162346017

IUPACN-[(3S,4S)-4-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
SMILESCc1ccc2n(c1=O)[C@@H](Cc1cccc(-c3cc(F)cc(F)c3)n1)[C@@H](NS(C)(=O)=O)CC2
InChIInChI=1S/C23H23F2N3O3S/c1-14-6-7-19-8-9-21(27-32(2,30)31)22(28(19)23(14)29)13-18-4-3-5-20(26-18)15-10-16(24)12-17(25)11-15/h3-7,10-12,21-22,27H,8-9,13H2,1-2H3/t21-,22-/m0/s1
InChIKeyGMCHSOXRVNROOO-VXKWHMMOSA-N
MW459.52 g/mol
LogP3.14
Rot. Bonds5

About N-[(3S,4S)-4-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide

N-[(3S,4S)-4-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide (PubChem CID 162346017) has the molecular formula C23H23F2N3O3S and a molecular weight of 459.52 g/mol. Its IUPAC name is N-[(3S,4S)-4-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
PubChem CID162346017
Molecular FormulaC23H23F2N3O3S
Molecular Weight459.52 g/mol
Exact Mass459.14
IUPAC NameN-[(3S,4S)-4-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
SMILESCc1ccc2n(c1=O)[C@@H](Cc1cccc(-c3cc(F)cc(F)c3)n1)[C@@H](NS(C)(=O)=O)CC2
InChIInChI=1S/C23H23F2N3O3S/c1-14-6-7-19-8-9-21(27-32(2,30)31)22(28(19)23(14)29)13-18-4-3-5-20(26-18)15-10-16(24)12-17(25)11-15/h3-7,10-12,21-22,27H,8-9,13H2,1-2H3/t21-,22-/m0/s1
InChIKeyGMCHSOXRVNROOO-VXKWHMMOSA-N
XLogP3.14
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3S,4S)-4-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide with MolForge

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Related Compounds

N-[4-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
CID 167343075
6-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]-3-methyl-7-(methylsulfonylmethylamino)-6,7,8,9-tetrahydroquinolizin-4-one
CID 160611786
N-[(3S,4S)-7-methyl-6-oxo-4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
CID 162346024
N-[7-methyl-6-oxo-4-[(4-propoxycyclohexyl)oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
CID 167208341
N-[(2R,3R)-2-[[6-(3-fluorophenyl)-2-pyridinyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461339
N-[(2S,3R)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide
CID 154617056
N-[(3S,4R)-7-methyl-6-oxo-4-[(4-propylcyclohexyl)oxymethyl]-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide
CID 175858786
ethyl 2-[4-[[(3S,4R)-3-(methanesulfonamido)-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-4-yl]methoxy]cyclohexyl]acetate
CID 165387789
(2S,3S)-N-ethyl-3-(methanesulfonamido)-2-[(6-phenyl-2-pyridinyl)methyl]piperidine-1-carboxamide
CID 137461285
N-[(6S,7S)-3-methyl-4-oxo-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-7-yl]methanesulfonamide
CID 162346106
N-[(5R,6S)-5-[[3-(3,5-difluorophenyl)phenyl]methyl]-2,3-dimethyl-4-oxo-5,6,7,8-tetrahydroquinazolin-6-yl]methanesulfonamide
CID 167342977
3-methyl-7-(methylsulfanylamino)-6-[(3-phenylphenyl)methyl]-6,7,8,9-tetrahydroquinolizin-4-one
CID 166798444

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4S)-4-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide (CID 162346017) is N-[(3S,4S)-4-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4S)-4-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4S)-4-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide is Cc1ccc2n(c1=O)[C@@H](Cc1cccc(-c3cc(F)cc(F)c3)n1)[C@@H](NS(C)(=O)=O)CC2.
What is the InChIKey of N-[(3S,4S)-4-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
The InChIKey is GMCHSOXRVNROOO-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H23F2N3O3S/c1-14-6-7-19-8-9-21(27-32(2,30)31)22(28(19)23(14)29)13-18-4-3-5-20(26-18)15-10-16(24)12-17(25)11-15/h3-7,10-12,21-22,27H,8-9,13H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of N-[(3S,4S)-4-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide?
N-[(3S,4S)-4-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide has a molecular weight of 459.52 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-[[6-(3,5-difluorophenyl)-2-pyridinyl]methyl]-7-methyl-6-oxo-1,2,3,4-tetrahydroquinolizin-3-yl]methanesulfonamide is sourced from PubChem (CID 162346017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).