4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6,7-dimethylquinazoline;N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;3-ethynyl-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazolin-3-ium

C69H91F3N19O7S4+ — CID 157479980

About 4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6,7-dimethylquinazoline;N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;3-ethynyl-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazolin-3-ium

4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6,7-dimethylquinazoline;N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;3-ethynyl-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazolin-3-ium (PubChem CID 157479980) has the molecular formula C69H91F3N19O7S4+ and a molecular weight of 1483.87 g/mol. Its IUPAC name is 4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6,7-dimethylquinazoline;N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;3-ethynyl-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazolin-3-ium.

Molecular Properties

• Compound Name: 4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6,7-dimethylquinazoline;N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;3-ethynyl-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazolin-3-ium
• PubChem CID: 157479980
• Molecular Formula: C69H91F3N19O7S4+
• Molecular Weight: 1483.87 g/mol
• Exact Mass: 1482.62
• IUPAC Name: 4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6,7-dimethylquinazoline;N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;3-ethynyl-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazolin-3-ium
• SMILES: C#C[n+]1cnc2cc(C)c(C)cc2c1N1CCCC(NS(N)(=O)=O)CC1.C=S(N)(=O)N1CCCN(c2ncnc3cc(C)c(C)cc23)CC1.Cc1cc2ncc(C#N)c(N3CCCC(F)(CNS(C)(=O)=O)CC3)c2cc1C.Cc1cc2ncnc(N3CCN(S(N)(=O)=O)CC(F)(F)C3)c2cc1C
• InChI: InChI=1S/C20H25FN4O2S.C18H24N5O2S.C16H23N5OS.C15H19F2N5O2S/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;1-4-22-12-20-17-11-14(3)13(2)10-16(17)18(22)23-8-5-6-15(7-9-23)21-26(19,24)25;1-12-9-14-15(10-13(12)2)18-11-19-16(14)20-5-4-6-21(8-7-20)23(3,17)22;1-10-5-12-13(6-11(10)2)19-9-20-14(12)21-3-4-22(25(18,23)24)8-15(16,17)7-21/h9-10,12,24H,4-8,13H2,1-3H3;1,10-12,15,21H,5-9H2,2-3H3,(H2,19,24,25);9-11H,3-8H2,1-2H3,(H2,17,22);5-6,9H,3-4,7-8H2,1-2H3,(H2,18,23,24)/q;+1
• InChIKey: HBZNLXDNUJJNAH-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 346.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1483.87
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6,7-dimethylquinazoline;N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;3-ethynyl-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazolin-3-ium?

The IUPAC name of 4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6,7-dimethylquinazoline;N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;3-ethynyl-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazolin-3-ium (CID 157479980) is 4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6,7-dimethylquinazoline;N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;3-ethynyl-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazolin-3-ium.

What is the SMILES notation for 4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6,7-dimethylquinazoline;N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;3-ethynyl-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazolin-3-ium?

The canonical SMILES for 4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6,7-dimethylquinazoline;N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;3-ethynyl-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazolin-3-ium is C#C[n+]1cnc2cc(C)c(C)cc2c1N1CCCC(NS(N)(=O)=O)CC1.C=S(N)(=O)N1CCCN(c2ncnc3cc(C)c(C)cc23)CC1.Cc1cc2ncc(C#N)c(N3CCCC(F)(CNS(C)(=O)=O)CC3)c2cc1C.Cc1cc2ncnc(N3CCN(S(N)(=O)=O)CC(F)(F)C3)c2cc1C.

What is the InChIKey of 4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6,7-dimethylquinazoline;N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;3-ethynyl-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazolin-3-ium?

The InChIKey is HBZNLXDNUJJNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2S.C18H24N5O2S.C16H23N5OS.C15H19F2N5O2S/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;1-4-22-12-20-17-11-14(3)13(2)10-16(17)18(22)23-8-5-6-15(7-9-23)21-26(19,24)25;1-12-9-14-15(10-13(12)2)18-11-19-16(14)20-5-4-6-21(8-7-20)23(3,17)22;1-10-5-12-13(6-11(10)2)19-9-20-14(12)21-3-4-22(25(18,23)24)8-15(16,17)7-21/h9-10,12,24H,4-8,13H2,1-3H3;1,10-12,15,21H,5-9H2,2-3H3,(H2,19,24,25);9-11H,3-8H2,1-2H3,(H2,17,22);5-6,9H,3-4,7-8H2,1-2H3,(H2,18,23,24)/q;+1;;.

What are the key properties of 4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6,7-dimethylquinazoline;N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;3-ethynyl-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazolin-3-ium?

4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6,7-dimethylquinazoline;N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;3-ethynyl-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazolin-3-ium has a molecular weight of 1483.87 g/mol, XLogP of 6.17, 11 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6,7-dimethylquinazoline;N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;3-ethynyl-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazolin-3-ium is sourced from PubChem (CID 157479980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).