dicesium;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[[3-(oxepan-4-yl)-2-pyridinyl]oxy]phenyl]methanone;2-fluoro-3-(2,3,4,7-tetrahydrooxepin-5-yl)pyridine;2-fluoro-3-(2,3,6,7-tetrahydrooxepin-4-yl)pyridine;hydride;oxan-4-one;oxepan-4-one;oxido formate;2,3,4,7-tetrahydrooxepin-5-yl trifluoromethanesulfonate;2,3,6,7-tetrahydrooxepin-4-yl trifluoromethanesulfonate

C87H95Cs2F8N7O22S2 — CID 159787564

IUPACdicesium;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[[3-(oxepan-4-yl)-2-pyridinyl]oxy]phenyl]methanone;2-fluoro-3-(2,3,4,7-tetrahydrooxepin-5-yl)pyridine;2-fluoro-3-(2,3,6,7-tetrahydrooxepin-4-yl)pyridine;hydride;oxan-4-one;oxepan-4-one;oxido formate;2,3,4,7-tetrahydrooxepin-5-yl trifluoromethanesulfonate;2,3,6,7-tetrahydrooxepin-4-yl trifluoromethanesulfonate
SMILESFc1ncccc1C1=CCCOCC1.Fc1ncccc1C1=CCOCCC1.O=C(c1ccc(O)cc1)c1nc2ccccc2[nH]1.O=C(c1ccc(Oc2ncccc2C2CCCOCC2)cc1)c1nc2ccccc2[nH]1.O=C1CCCOCC1.O=C1CCOCC1.O=CO[O-].O=S(=O)(OC1=CCCOCC1)C(F)(F)F.O=S(=O)(OC1=CCOCCC1)C(F)(F)F.[Cs+].[Cs+].[H-]
InChIInChI=1S/C25H23N3O3.C14H10N2O2.2C11H12FNO.2C7H9F3O4S.C6H10O2.C5H8O2.CH2O3.2Cs.H/c29-23(24-27-21-7-1-2-8-22(21)28-24)18-9-11-19(12-10-18)31-25-20(6-3-14-26-25)17-5-4-15-30-16-13-17;17-10-7-5-9(6-8-10)13(18)14-15-11-3-1-2-4-12(11)16-14;2*12-11-10(4-1-6-13-11)9-3-2-7-14-8-5-9;2*8-7(9,10)15(11,12)14-6-2-1-4-13-5-3-6;7-6-2-1-4-8-5-3-6;6-5-1-3-7-4-2-5;2-1-4-3;;;/h1-3,6-12,14,17H,4-5,13,15-16H2,(H,27,28);1-8,17H,(H,15,16);1,4-6H,2-3,7-8H2;1,3-4,6H,2,5,7-8H2;3H,1-2,4-5H2;2H,1,3-5H2;1-5H2;1-4H2;1,3H;;;/q;;;;;;;;;2*+1;-1/p-1
InChIKeyXANZFPFRUMJOBD-UHFFFAOYSA-M
MW2072.67 g/mol
LogP9.36
Rot. Bonds14

About dicesium;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[[3-(oxepan-4-yl)-2-pyridinyl]oxy]phenyl]methanone;2-fluoro-3-(2,3,4,7-tetrahydrooxepin-5-yl)pyridine;2-fluoro-3-(2,3,6,7-tetrahydrooxepin-4-yl)pyridine;hydride;oxan-4-one;oxepan-4-one;oxido formate;2,3,4,7-tetrahydrooxepin-5-yl trifluoromethanesulfonate;2,3,6,7-tetrahydrooxepin-4-yl trifluoromethanesulfonate

dicesium;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[[3-(oxepan-4-yl)-2-pyridinyl]oxy]phenyl]methanone;2-fluoro-3-(2,3,4,7-tetrahydrooxepin-5-yl)pyridine;2-fluoro-3-(2,3,6,7-tetrahydrooxepin-4-yl)pyridine;hydride;oxan-4-one;oxepan-4-one;oxido formate;2,3,4,7-tetrahydrooxepin-5-yl trifluoromethanesulfonate;2,3,6,7-tetrahydrooxepin-4-yl trifluoromethanesulfonate (PubChem CID 159787564) has the molecular formula C87H95Cs2F8N7O22S2 and a molecular weight of 2072.67 g/mol. Its IUPAC name is dicesium;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[[3-(oxepan-4-yl)-2-pyridinyl]oxy]phenyl]methanone;2-fluoro-3-(2,3,4,7-tetrahydrooxepin-5-yl)pyridine;2-fluoro-3-(2,3,6,7-tetrahydrooxepin-4-yl)pyridine;hydride;oxan-4-one;oxepan-4-one;oxido formate;2,3,4,7-tetrahydrooxepin-5-yl trifluoromethanesulfonate;2,3,6,7-tetrahydrooxepin-4-yl trifluoromethanesulfonate.

Molecular Properties

Compound Namedicesium;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[[3-(oxepan-4-yl)-2-pyridinyl]oxy]phenyl]methanone;2-fluoro-3-(2,3,4,7-tetrahydrooxepin-5-yl)pyridine;2-fluoro-3-(2,3,6,7-tetrahydrooxepin-4-yl)pyridine;hydride;oxan-4-one;oxepan-4-one;oxido formate;2,3,4,7-tetrahydrooxepin-5-yl trifluoromethanesulfonate;2,3,6,7-tetrahydrooxepin-4-yl trifluoromethanesulfonate
PubChem CID159787564
Molecular FormulaC87H95Cs2F8N7O22S2
Molecular Weight2072.67 g/mol
Exact Mass2071.40
IUPAC Namedicesium;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[[3-(oxepan-4-yl)-2-pyridinyl]oxy]phenyl]methanone;2-fluoro-3-(2,3,4,7-tetrahydrooxepin-5-yl)pyridine;2-fluoro-3-(2,3,6,7-tetrahydrooxepin-4-yl)pyridine;hydride;oxan-4-one;oxepan-4-one;oxido formate;2,3,4,7-tetrahydrooxepin-5-yl trifluoromethanesulfonate;2,3,6,7-tetrahydrooxepin-4-yl trifluoromethanesulfonate
SMILESFc1ncccc1C1=CCCOCC1.Fc1ncccc1C1=CCOCCC1.O=C(c1ccc(O)cc1)c1nc2ccccc2[nH]1.O=C(c1ccc(Oc2ncccc2C2CCCOCC2)cc1)c1nc2ccccc2[nH]1.O=C1CCCOCC1.O=C1CCOCC1.O=CO[O-].O=S(=O)(OC1=CCCOCC1)C(F)(F)F.O=S(=O)(OC1=CCOCCC1)C(F)(F)F.[Cs+].[Cs+].[H-]
InChIInChI=1S/C25H23N3O3.C14H10N2O2.2C11H12FNO.2C7H9F3O4S.C6H10O2.C5H8O2.CH2O3.2Cs.H/c29-23(24-27-21-7-1-2-8-22(21)28-24)18-9-11-19(12-10-18)31-25-20(6-3-14-26-25)17-5-4-15-30-16-13-17;17-10-7-5-9(6-8-10)13(18)14-15-11-3-1-2-4-12(11)16-14;2*12-11-10(4-1-6-13-11)9-3-2-7-14-8-5-9;2*8-7(9,10)15(11,12)14-6-2-1-4-13-5-3-6;7-6-2-1-4-8-5-3-6;6-5-1-3-7-4-2-5;2-1-4-3;;;/h1-3,6-12,14,17H,4-5,13,15-16H2,(H,27,28);1-8,17H,(H,15,16);1,4-6H,2-3,7-8H2;1,3-4,6H,2,5,7-8H2;3H,1-2,4-5H2;2H,1,3-5H2;1-5H2;1-4H2;1,3H;;;/q;;;;;;;;;2*+1;-1/p-1
InChIKeyXANZFPFRUMJOBD-UHFFFAOYSA-M
XLogP9.36
TPSA394.48 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds14
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002072.67
LogP ≤ 59.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze dicesium;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[[3-(oxepan-4-yl)-2-pyridinyl]oxy]phenyl]methanone;2-fluoro-3-(2,3,4,7-tetrahydrooxepin-5-yl)pyridine;2-fluoro-3-(2,3,6,7-tetrahydrooxepin-4-yl)pyridine;hydride;oxan-4-one;oxepan-4-one;oxido formate;2,3,4,7-tetrahydrooxepin-5-yl trifluoromethanesulfonate;2,3,6,7-tetrahydrooxepin-4-yl trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dicesium;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[[3-(oxepan-4-yl)-2-pyridinyl]oxy]phenyl]methanone;2-fluoro-3-(2,3,4,7-tetrahydrooxepin-5-yl)pyridine;2-fluoro-3-(2,3,6,7-tetrahydrooxepin-4-yl)pyridine;hydride;oxan-4-one;oxepan-4-one;oxido formate;2,3,4,7-tetrahydrooxepin-5-yl trifluoromethanesulfonate;2,3,6,7-tetrahydrooxepin-4-yl trifluoromethanesulfonate?
The IUPAC name of dicesium;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[[3-(oxepan-4-yl)-2-pyridinyl]oxy]phenyl]methanone;2-fluoro-3-(2,3,4,7-tetrahydrooxepin-5-yl)pyridine;2-fluoro-3-(2,3,6,7-tetrahydrooxepin-4-yl)pyridine;hydride;oxan-4-one;oxepan-4-one;oxido formate;2,3,4,7-tetrahydrooxepin-5-yl trifluoromethanesulfonate;2,3,6,7-tetrahydrooxepin-4-yl trifluoromethanesulfonate (CID 159787564) is dicesium;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[[3-(oxepan-4-yl)-2-pyridinyl]oxy]phenyl]methanone;2-fluoro-3-(2,3,4,7-tetrahydrooxepin-5-yl)pyridine;2-fluoro-3-(2,3,6,7-tetrahydrooxepin-4-yl)pyridine;hydride;oxan-4-one;oxepan-4-one;oxido formate;2,3,4,7-tetrahydrooxepin-5-yl trifluoromethanesulfonate;2,3,6,7-tetrahydrooxepin-4-yl trifluoromethanesulfonate.
What is the SMILES notation for dicesium;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[[3-(oxepan-4-yl)-2-pyridinyl]oxy]phenyl]methanone;2-fluoro-3-(2,3,4,7-tetrahydrooxepin-5-yl)pyridine;2-fluoro-3-(2,3,6,7-tetrahydrooxepin-4-yl)pyridine;hydride;oxan-4-one;oxepan-4-one;oxido formate;2,3,4,7-tetrahydrooxepin-5-yl trifluoromethanesulfonate;2,3,6,7-tetrahydrooxepin-4-yl trifluoromethanesulfonate?
The canonical SMILES for dicesium;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[[3-(oxepan-4-yl)-2-pyridinyl]oxy]phenyl]methanone;2-fluoro-3-(2,3,4,7-tetrahydrooxepin-5-yl)pyridine;2-fluoro-3-(2,3,6,7-tetrahydrooxepin-4-yl)pyridine;hydride;oxan-4-one;oxepan-4-one;oxido formate;2,3,4,7-tetrahydrooxepin-5-yl trifluoromethanesulfonate;2,3,6,7-tetrahydrooxepin-4-yl trifluoromethanesulfonate is Fc1ncccc1C1=CCCOCC1.Fc1ncccc1C1=CCOCCC1.O=C(c1ccc(O)cc1)c1nc2ccccc2[nH]1.O=C(c1ccc(Oc2ncccc2C2CCCOCC2)cc1)c1nc2ccccc2[nH]1.O=C1CCCOCC1.O=C1CCOCC1.O=CO[O-].O=S(=O)(OC1=CCCOCC1)C(F)(F)F.O=S(=O)(OC1=CCOCCC1)C(F)(F)F.[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[[3-(oxepan-4-yl)-2-pyridinyl]oxy]phenyl]methanone;2-fluoro-3-(2,3,4,7-tetrahydrooxepin-5-yl)pyridine;2-fluoro-3-(2,3,6,7-tetrahydrooxepin-4-yl)pyridine;hydride;oxan-4-one;oxepan-4-one;oxido formate;2,3,4,7-tetrahydrooxepin-5-yl trifluoromethanesulfonate;2,3,6,7-tetrahydrooxepin-4-yl trifluoromethanesulfonate?
The InChIKey is XANZFPFRUMJOBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H23N3O3.C14H10N2O2.2C11H12FNO.2C7H9F3O4S.C6H10O2.C5H8O2.CH2O3.2Cs.H/c29-23(24-27-21-7-1-2-8-22(21)28-24)18-9-11-19(12-10-18)31-25-20(6-3-14-26-25)17-5-4-15-30-16-13-17;17-10-7-5-9(6-8-10)13(18)14-15-11-3-1-2-4-12(11)16-14;2*12-11-10(4-1-6-13-11)9-3-2-7-14-8-5-9;2*8-7(9,10)15(11,12)14-6-2-1-4-13-5-3-6;7-6-2-1-4-8-5-3-6;6-5-1-3-7-4-2-5;2-1-4-3;;;/h1-3,6-12,14,17H,4-5,13,15-16H2,(H,27,28);1-8,17H,(H,15,16);1,4-6H,2-3,7-8H2;1,3-4,6H,2,5,7-8H2;3H,1-2,4-5H2;2H,1,3-5H2;1-5H2;1-4H2;1,3H;;;/q;;;;;;;;;2*+1;-1/p-1.
What are the key properties of dicesium;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[[3-(oxepan-4-yl)-2-pyridinyl]oxy]phenyl]methanone;2-fluoro-3-(2,3,4,7-tetrahydrooxepin-5-yl)pyridine;2-fluoro-3-(2,3,6,7-tetrahydrooxepin-4-yl)pyridine;hydride;oxan-4-one;oxepan-4-one;oxido formate;2,3,4,7-tetrahydrooxepin-5-yl trifluoromethanesulfonate;2,3,6,7-tetrahydrooxepin-4-yl trifluoromethanesulfonate?
dicesium;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[[3-(oxepan-4-yl)-2-pyridinyl]oxy]phenyl]methanone;2-fluoro-3-(2,3,4,7-tetrahydrooxepin-5-yl)pyridine;2-fluoro-3-(2,3,6,7-tetrahydrooxepin-4-yl)pyridine;hydride;oxan-4-one;oxepan-4-one;oxido formate;2,3,4,7-tetrahydrooxepin-5-yl trifluoromethanesulfonate;2,3,6,7-tetrahydrooxepin-4-yl trifluoromethanesulfonate has a molecular weight of 2072.67 g/mol, XLogP of 9.36, 14 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[[3-(oxepan-4-yl)-2-pyridinyl]oxy]phenyl]methanone;2-fluoro-3-(2,3,4,7-tetrahydrooxepin-5-yl)pyridine;2-fluoro-3-(2,3,6,7-tetrahydrooxepin-4-yl)pyridine;hydride;oxan-4-one;oxepan-4-one;oxido formate;2,3,4,7-tetrahydrooxepin-5-yl trifluoromethanesulfonate;2,3,6,7-tetrahydrooxepin-4-yl trifluoromethanesulfonate is sourced from PubChem (CID 159787564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).