N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide

C20H25FN4O2S — CID 157479983

IUPACN-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide
SMILESCc1cc2ncc(C#N)c(N3CCCC(F)(CNS(C)(=O)=O)CC3)c2cc1C
InChIInChI=1S/C20H25FN4O2S/c1-14-9-17-18(10-15(14)2)23-12-16(11-22)19(17)25-7-4-5-20(21,6-8-25)13-24-28(3,26)27/h9-10,12,24H,4-8,13H2,1-3H3
InChIKeyIVDNVIXMUNLDAP-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.97
Rot. Bonds4

About N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide

N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide (PubChem CID 157479983) has the molecular formula C20H25FN4O2S and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide
PubChem CID157479983
Molecular FormulaC20H25FN4O2S
Molecular Weight404.51 g/mol
Exact Mass404.17
IUPAC NameN-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide
SMILESCc1cc2ncc(C#N)c(N3CCCC(F)(CNS(C)(=O)=O)CC3)c2cc1C
InChIInChI=1S/C20H25FN4O2S/c1-14-9-17-18(10-15(14)2)23-12-16(11-22)19(17)25-7-4-5-20(21,6-8-25)13-24-28(3,26)27/h9-10,12,24H,4-8,13H2,1-3H3
InChIKeyIVDNVIXMUNLDAP-UHFFFAOYSA-N
XLogP2.97
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide (CID 157479983) is N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide is Cc1cc2ncc(C#N)c(N3CCCC(F)(CNS(C)(=O)=O)CC3)c2cc1C.
What is the InChIKey of N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide?
The InChIKey is IVDNVIXMUNLDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2S/c1-14-9-17-18(10-15(14)2)23-12-16(11-22)19(17)25-7-4-5-20(21,6-8-25)13-24-28(3,26)27/h9-10,12,24H,4-8,13H2,1-3H3.
What are the key properties of N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide?
N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide has a molecular weight of 404.51 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 157479983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).