3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline

C19H24FN5O2S — CID 158750036

IUPAC3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline
SMILESCc1cc2ncc(C#N)c(N3CCCC(F)(CNS(N)(=O)=O)CC3)c2cc1C
InChIInChI=1S/C19H24FN5O2S/c1-13-8-16-17(9-14(13)2)23-11-15(10-21)18(16)25-6-3-4-19(20,5-7-25)12-24-28(22,26)27/h8-9,11,24H,3-7,12H2,1-2H3,(H2,22,26,27)
InChIKeyPMTCSCOEYBQKKS-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.22
Rot. Bonds4

About 3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline

3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline (PubChem CID 158750036) has the molecular formula C19H24FN5O2S and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline.

Molecular Properties

Compound Name3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline
PubChem CID158750036
Molecular FormulaC19H24FN5O2S
Molecular Weight405.50 g/mol
Exact Mass405.16
IUPAC Name3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline
SMILESCc1cc2ncc(C#N)c(N3CCCC(F)(CNS(N)(=O)=O)CC3)c2cc1C
InChIInChI=1S/C19H24FN5O2S/c1-13-8-16-17(9-14(13)2)23-11-15(10-21)18(16)25-6-3-4-19(20,5-7-25)12-24-28(22,26)27/h8-9,11,24H,3-7,12H2,1-2H3,(H2,22,26,27)
InChIKeyPMTCSCOEYBQKKS-UHFFFAOYSA-N
XLogP2.22
TPSA112.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline with MolForge

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Launch Full Analysis

Related Compounds

Pf-06260414
CID 76071881
1,3-Propanediamine, N'-benzo(g)quinolin-4-yl-N,N-diethyl-
CID 180548
4-[(2,6-Dimethylphenyl)methylamino]quinoline-7-carbonitrile;hydrochloride
CID 44523617
4-[5-(Diethylamino)pentan-2-ylamino]quinoline-7-carbonitrile
CID 44532012
5-[4-(2,5-Dimethylanilino)quinolin-6-yl]pyridine-2-carbonitrile
CID 162647235
N~4~-(benzo[g]quinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine
CID 405448
4-Amino-6,7-Dimethylquinoline
CID 17039854
7,8-Dimethylquinoline-5-carbonitrile
CID 146049411
Benzo(g)quinolin-4-amine, N-butyl-
CID 3084378
8-(Fluoromethyl)quinoline-5-carbonitrile
CID 66552705
4-[(3,5-Dimethylphenyl)amino]-6-ethylquinoline-3-carbonitrile
CID 30845152
8-Methylquinoline-5-carbonitrile
CID 12950788

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline?
The IUPAC name of 3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline (CID 158750036) is 3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline.
What is the SMILES notation for 3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline?
The canonical SMILES for 3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline is Cc1cc2ncc(C#N)c(N3CCCC(F)(CNS(N)(=O)=O)CC3)c2cc1C.
What is the InChIKey of 3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline?
The InChIKey is PMTCSCOEYBQKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O2S/c1-13-8-16-17(9-14(13)2)23-11-15(10-21)18(16)25-6-3-4-19(20,5-7-25)12-24-28(22,26)27/h8-9,11,24H,3-7,12H2,1-2H3,(H2,22,26,27).
What are the key properties of 3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline?
3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline has a molecular weight of 405.50 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[4-fluoro-4-[(sulfamoylamino)methyl]azepan-1-yl]-6,7-dimethylquinoline is sourced from PubChem (CID 158750036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).