N-[4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide

C21H24FN3O3S — CID 78103067

IUPACN-[4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCCc2c(-c3cc4c(cc3F)N(C)C(=O)CC4)cncc21
InChIInChI=1S/C21H24FN3O3S/c1-3-29(27,28)24-19-6-4-5-14-16(11-23-12-17(14)19)15-9-13-7-8-21(26)25(2)20(13)10-18(15)22/h9-12,19,24H,3-8H2,1-2H3
InChIKeyITOUVTFXCLSMHN-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.11
Rot. Bonds4

About N-[4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide

N-[4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide (PubChem CID 78103067) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide
PubChem CID78103067
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC NameN-[4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCCc2c(-c3cc4c(cc3F)N(C)C(=O)CC4)cncc21
InChIInChI=1S/C21H24FN3O3S/c1-3-29(27,28)24-19-6-4-5-14-16(11-23-12-17(14)19)15-9-13-7-8-21(26)25(2)20(13)10-18(15)22/h9-12,19,24H,3-8H2,1-2H3
InChIKeyITOUVTFXCLSMHN-UHFFFAOYSA-N
XLogP3.11
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide with MolForge

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Related Compounds

Baxdrostat
CID 71535962
N-[2,4-difluoro-3-[2-oxo-1-(2-phenylethyl)-1,6-naphthyridin-3-yl]phenyl]propane-1-sulfonamide
CID 70696121
(Rac)-Baxdrostat
CID 71535961
(rac)-N-(4-(1-Methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl)ethanesulfonamide
CID 71536222
(rac)-N-(4-(1-Methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)ethanesulfonamide
CID 71536228
N-(2-(5-(1-Methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-3,4-dihydro-1,7-naphthyridin-1(2H)-yl)ethyl)ethanesulfonamide
CID 71536488
Baxdrostat Impurity 21
CID 71536489
Baxdrostat Impurity 22
CID 71536490
(rac)-N-(4-(7-Fluoro-1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)propionamide
CID 71536765
(rac)-N-(4-(7-Fluoro-1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl)ethanesulfonamide
CID 71536768
(rac)-N-[4-(7-Fluoro-1-methyl-2-oxo-1,2,3,4-tetrahydro-quinolin-6-yl)-5,6,7,8-tetrahydro isoquinolin-8-yl]-propionamide
CID 71537046
(rac)-Ethanesulfonic acid [4-(7-chloro-1-methyl-2-oxo-1,2,3,4-tetrahydro-quinolin-6-yl)-5,6,7,8-tetrahydro-isoquinolin-8-yl]-amide
CID 71537344

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide?
The IUPAC name of N-[4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide (CID 78103067) is N-[4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide.
What is the SMILES notation for N-[4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide?
The canonical SMILES for N-[4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide is CCS(=O)(=O)NC1CCCc2c(-c3cc4c(cc3F)N(C)C(=O)CC4)cncc21.
What is the InChIKey of N-[4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide?
The InChIKey is ITOUVTFXCLSMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c1-3-29(27,28)24-19-6-4-5-14-16(11-23-12-17(14)19)15-9-13-7-8-21(26)25(2)20(13)10-18(15)22/h9-12,19,24H,3-8H2,1-2H3.
What are the key properties of N-[4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide?
N-[4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide has a molecular weight of 417.51 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-fluoro-1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5,6,7,8-tetrahydroisoquinolin-8-yl]ethanesulfonamide is sourced from PubChem (CID 78103067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).