tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;6,6-difluoro-1,4-diazepane;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;dihydrochloride

C77H104Cl3F8N21O10S3 — CID 157186768

About tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;6,6-difluoro-1,4-diazepane;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;dihydrochloride

tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;6,6-difluoro-1,4-diazepane;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;dihydrochloride (PubChem CID 157186768) has the molecular formula C77H104Cl3F8N21O10S3 and a molecular weight of 1838.36 g/mol. Its IUPAC name is tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;6,6-difluoro-1,4-diazepane;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;6,6-difluoro-1,4-diazepane;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;dihydrochloride
• PubChem CID: 157186768
• Molecular Formula: C77H104Cl3F8N21O10S3
• Molecular Weight: 1838.36 g/mol
• Exact Mass: 1835.64
• IUPAC Name: tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;6,6-difluoro-1,4-diazepane;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;dihydrochloride
• SMILES: C=[N+](C)[C-]1C=CN(S(=O)(=O)NC(=O)OC(C)(C)C)C=C1.Cc1cc2ncnc(Cl)c2cc1C.Cc1cc2ncnc(N3CCN(S(=O)(=O)NC(=O)OC(C)(C)C)CC(F)(F)C3)c2cc1C.Cc1cc2ncnc(N3CCN(S(N)(=O)=O)CC(F)(F)C3)c2cc1C.Cc1cc2ncnc(N3CCNCC(F)(F)C3)c2cc1C.Cl.Cl.FC1(F)CNCCNC1
• InChI: InChI=1S/C20H27F2N5O4S.C15H19F2N5O2S.C15H18F2N4.C12H19N3O4S.C10H9ClN2.C5H10F2N2.2ClH/c1-13-8-15-16(9-14(13)2)23-12-24-17(15)26-6-7-27(11-20(21,22)10-26)32(29,30)25-18(28)31-19(3,4)5;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;1-10-5-12-13(6-11(10)2)19-9-20-14(12)21-4-3-18-7-15(16,17)8-21;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;1-6-3-8-9(4-7(6)2)12-5-13-10(8)11;6-5(7)3-8-1-2-9-4-5;;/h8-9,12H,6-7,10-11H2,1-5H3,(H,25,28);5-6,9H,3-4,7-8H2,1-2H3,(H2,18,23,24);5-6,9,18H,3-4,7-8H2,1-2H3;6-9H,4H2,1-3,5H3,(H,13,16);3-5H,1-2H3;8-9H,1-4H2;2*1H
• InChIKey: SYZDDWGYTFTVIM-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 366.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1838.36
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;6,6-difluoro-1,4-diazepane;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;dihydrochloride?

The IUPAC name of tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;6,6-difluoro-1,4-diazepane;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;dihydrochloride (CID 157186768) is tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;6,6-difluoro-1,4-diazepane;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;dihydrochloride.

What is the SMILES notation for tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;6,6-difluoro-1,4-diazepane;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;dihydrochloride?

The canonical SMILES for tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;6,6-difluoro-1,4-diazepane;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;dihydrochloride is C=[N+](C)[C-]1C=CN(S(=O)(=O)NC(=O)OC(C)(C)C)C=C1.Cc1cc2ncnc(Cl)c2cc1C.Cc1cc2ncnc(N3CCN(S(=O)(=O)NC(=O)OC(C)(C)C)CC(F)(F)C3)c2cc1C.Cc1cc2ncnc(N3CCN(S(N)(=O)=O)CC(F)(F)C3)c2cc1C.Cc1cc2ncnc(N3CCNCC(F)(F)C3)c2cc1C.Cl.Cl.FC1(F)CNCCNC1.

What is the InChIKey of tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;6,6-difluoro-1,4-diazepane;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;dihydrochloride?

The InChIKey is SYZDDWGYTFTVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N5O4S.C15H19F2N5O2S.C15H18F2N4.C12H19N3O4S.C10H9ClN2.C5H10F2N2.2ClH/c1-13-8-15-16(9-14(13)2)23-12-24-17(15)26-6-7-27(11-20(21,22)10-26)32(29,30)25-18(28)31-19(3,4)5;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;1-10-5-12-13(6-11(10)2)19-9-20-14(12)21-4-3-18-7-15(16,17)8-21;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;1-6-3-8-9(4-7(6)2)12-5-13-10(8)11;6-5(7)3-8-1-2-9-4-5;;/h8-9,12H,6-7,10-11H2,1-5H3,(H,25,28);5-6,9H,3-4,7-8H2,1-2H3,(H2,18,23,24);5-6,9,18H,3-4,7-8H2,1-2H3;6-9H,4H2,1-3,5H3,(H,13,16);3-5H,1-2H3;8-9H,1-4H2;2*1H.

What are the key properties of tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;6,6-difluoro-1,4-diazepane;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;dihydrochloride?

tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;6,6-difluoro-1,4-diazepane;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;dihydrochloride has a molecular weight of 1838.36 g/mol, XLogP of 10.80, 9 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;6,6-difluoro-1,4-diazepane;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;dihydrochloride is sourced from PubChem (CID 157186768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).