azane;(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;methane

C47H65FN4O10S2 — CID 160864380

About azane;(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;methane

azane;(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;methane (PubChem CID 160864380) has the molecular formula C47H65FN4O10S2 and a molecular weight of 929.19 g/mol. Its IUPAC name is azane;(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;methane.

Molecular Properties

• Compound Name: azane;(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;methane
• PubChem CID: 160864380
• Molecular Formula: C47H65FN4O10S2
• Molecular Weight: 929.19 g/mol
• Exact Mass: 928.41
• IUPAC Name: azane;(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;methane
• SMILES: C.CCCC[C@]1(CC)CS(=O)(=O)c2ccc(F)cc2[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]1O.CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]1O.N
• InChI: InChI=1S/C24H32N2O5S.C22H26FNO5S.CH4.H3N/c1-5-7-13-24(6-2)16-32(30,31)21-12-11-18(25(3)4)15-20(21)22(23(24)27)17-9-8-10-19(14-17)26(28)29;1-3-5-11-22(4-2)14-30(28,29)19-10-9-16(23)13-18(19)20(21(22)25)15-7-6-8-17(12-15)24(26)27;;/h8-12,14-15,22-23,27H,5-7,13,16H2,1-4H3;6-10,12-13,20-21,25H,3-5,11,14H2,1-2H3;1H4;1H3/t22-,23-,24-;20-,21-,22-;;/m11../s1
• InChIKey: HZFQVBVYHJNMQI-STCLPHISSA-N
• XLogP: 9.93
• TPSA: 233.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.19
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;methane?

The IUPAC name of azane;(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;methane (CID 160864380) is azane;(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;methane.

What is the SMILES notation for azane;(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;methane?

The canonical SMILES for azane;(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;methane is C.CCCC[C@]1(CC)CS(=O)(=O)c2ccc(F)cc2[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]1O.CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]1O.N.

What is the InChIKey of azane;(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;methane?

The InChIKey is HZFQVBVYHJNMQI-STCLPHISSA-N. The full InChI is InChI=1S/C24H32N2O5S.C22H26FNO5S.CH4.H3N/c1-5-7-13-24(6-2)16-32(30,31)21-12-11-18(25(3)4)15-20(21)22(23(24)27)17-9-8-10-19(14-17)26(28)29;1-3-5-11-22(4-2)14-30(28,29)19-10-9-16(23)13-18(19)20(21(22)25)15-7-6-8-17(12-15)24(26)27;;/h8-12,14-15,22-23,27H,5-7,13,16H2,1-4H3;6-10,12-13,20-21,25H,3-5,11,14H2,1-2H3;1H4;1H3/t22-,23-,24-;20-,21-,22-;;/m11../s1.

What are the key properties of azane;(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;methane?

azane;(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;methane has a molecular weight of 929.19 g/mol, XLogP of 9.93, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for azane;(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;methane is sourced from PubChem (CID 160864380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).