tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate

C24H32FN5O4S — CID 157365777

IUPACtert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate
SMILESCc1cc2ncc(C#N)c(N3CCCC(F)(CNS(=O)(=O)NC(=O)OC(C)(C)C)CC3)c2cc1C
InChIInChI=1S/C24H32FN5O4S/c1-16-11-19-20(12-17(16)2)27-14-18(13-26)21(19)30-9-6-7-24(25,8-10-30)15-28-35(32,33)29-22(31)34-23(3,4)5/h11-12,14,28H,6-10,15H2,1-5H3,(H,29,31)
InChIKeyTVNTYVIINDFIGH-UHFFFAOYSA-N
MW505.62 g/mol
LogP3.78
Rot. Bonds5

About tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate

tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate (PubChem CID 157365777) has the molecular formula C24H32FN5O4S and a molecular weight of 505.62 g/mol. Its IUPAC name is tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate
PubChem CID157365777
Molecular FormulaC24H32FN5O4S
Molecular Weight505.62 g/mol
Exact Mass505.22
IUPAC Nametert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate
SMILESCc1cc2ncc(C#N)c(N3CCCC(F)(CNS(=O)(=O)NC(=O)OC(C)(C)C)CC3)c2cc1C
InChIInChI=1S/C24H32FN5O4S/c1-16-11-19-20(12-17(16)2)27-14-18(13-26)21(19)30-9-6-7-24(25,8-10-30)15-28-35(32,33)29-22(31)34-23(3,4)5/h11-12,14,28H,6-10,15H2,1-5H3,(H,29,31)
InChIKeyTVNTYVIINDFIGH-UHFFFAOYSA-N
XLogP3.78
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3R,5S)-3-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]carbamate
CID 129250985
Tert-butyl 3-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidine-1-carboxylate
CID 134229273
tert-butyl (3R)-3-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidine-1-carboxylate
CID 134229275
tert-butyl (5R)-3-(8-cyano-7-fluoroquinolin-5-yl)-5-methylpiperidine-1-carboxylate
CID 134237281
tert-butyl 3-[[[(1S,5R)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)cyclohexyl]amino]methyl]piperidine-1-carboxylate
CID 146329430
N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide
CID 157479983
3-Cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline
CID 158750036
tert-butyl N-[2-(7-methylquinolin-6-yl)ethyl]carbamate
CID 142472999
4-(1,4-Diazepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile
CID 157260219
4-(Azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile
CID 157260220
tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 157260221
4-(3-aminopropylamino)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[3-[(3-cyano-6,7-dimethylquinolin-4-yl)amino]propyl]methanesulfonamide;chloride
CID 157276254

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate (CID 157365777) is tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate is Cc1cc2ncc(C#N)c(N3CCCC(F)(CNS(=O)(=O)NC(=O)OC(C)(C)C)CC3)c2cc1C.
What is the InChIKey of tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate?
The InChIKey is TVNTYVIINDFIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O4S/c1-16-11-19-20(12-17(16)2)27-14-18(13-26)21(19)30-9-6-7-24(25,8-10-30)15-28-35(32,33)29-22(31)34-23(3,4)5/h11-12,14,28H,6-10,15H2,1-5H3,(H,29,31).
What are the key properties of tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate?
tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate has a molecular weight of 505.62 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methylsulfamoyl]carbamate is sourced from PubChem (CID 157365777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).