1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1,4-dioxaspiro[4.5]decan-8-one;3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluoropyridine;3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-fluoropyridine;1,4-dioxaspiro[4.5]dec-7-en-8-yl trifluoromethanesulfonate;(2-fluoro-3-pyridinyl)boronic acid;4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;tris(4-(2-fluoro-3-pyridinyl)-1-methylcyclohexan-1-ol);hydrochloride

C109H129BClF10N9O20S — CID 157191845

IUPAC1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1,4-dioxaspiro[4.5]decan-8-one;3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluoropyridine;3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-fluoropyridine;1,4-dioxaspiro[4.5]dec-7-en-8-yl trifluoromethanesulfonate;(2-fluoro-3-pyridinyl)boronic acid;4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;tris(4-(2-fluoro-3-pyridinyl)-1-methylcyclohexan-1-ol);hydrochloride
SMILESCC1(O)CCC(c2cccnc2F)CC1.CC1(O)CCC(c2cccnc2F)CC1.CC1(O)CCC(c2cccnc2F)CC1.Cl.Fc1ncccc1C1=CCC2(CC1)OCCO2.Fc1ncccc1C1CCC2(CC1)OCCO2.O=C(c1ccc(O)cc1)c1nc2ccccc2[nH]1.O=C1CCC(c2cccnc2F)CC1.O=C1CCC2(CC1)OCCO2.O=S(=O)(OC1=CCC2(CC1)OCCO2)C(F)(F)F.OB(O)c1cccnc1F
InChIInChI=1S/C14H10N2O2.C13H16FNO2.C13H14FNO2.3C12H16FNO.C11H12FNO.C9H11F3O5S.C8H12O3.C5H5BFNO2.ClH/c17-10-7-5-9(6-8-10)13(18)14-15-11-3-1-2-4-12(11)16-14;2*14-12-11(2-1-7-15-12)10-3-5-13(6-4-10)16-8-9-17-13;3*1-12(15)6-4-9(5-7-12)10-3-2-8-14-11(10)13;12-11-10(2-1-7-13-11)8-3-5-9(14)6-4-8;10-9(11,12)18(13,14)17-7-1-3-8(4-2-7)15-5-6-16-8;9-7-1-3-8(4-2-7)10-5-6-11-8;7-5-4(6(9)10)2-1-3-8-5;/h1-8,17H,(H,15,16);1-2,7,10H,3-6,8-9H2;1-3,7H,4-6,8-9H2;3*2-3,8-9,15H,4-7H2,1H3;1-2,7-8H,3-6H2;1H,2-6H2;1-6H2;1-3,9-10H;1H
InChIKeyQGWQPRUDTNLNJW-UHFFFAOYSA-N
MW2153.59 g/mol
LogP19.85
Rot. Bonds11

About 1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1,4-dioxaspiro[4.5]decan-8-one;3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluoropyridine;3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-fluoropyridine;1,4-dioxaspiro[4.5]dec-7-en-8-yl trifluoromethanesulfonate;(2-fluoro-3-pyridinyl)boronic acid;4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;tris(4-(2-fluoro-3-pyridinyl)-1-methylcyclohexan-1-ol);hydrochloride

1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1,4-dioxaspiro[4.5]decan-8-one;3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluoropyridine;3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-fluoropyridine;1,4-dioxaspiro[4.5]dec-7-en-8-yl trifluoromethanesulfonate;(2-fluoro-3-pyridinyl)boronic acid;4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;tris(4-(2-fluoro-3-pyridinyl)-1-methylcyclohexan-1-ol);hydrochloride (PubChem CID 157191845) has the molecular formula C109H129BClF10N9O20S and a molecular weight of 2153.59 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1,4-dioxaspiro[4.5]decan-8-one;3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluoropyridine;3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-fluoropyridine;1,4-dioxaspiro[4.5]dec-7-en-8-yl trifluoromethanesulfonate;(2-fluoro-3-pyridinyl)boronic acid;4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;tris(4-(2-fluoro-3-pyridinyl)-1-methylcyclohexan-1-ol);hydrochloride.

Molecular Properties

Compound Name1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1,4-dioxaspiro[4.5]decan-8-one;3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluoropyridine;3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-fluoropyridine;1,4-dioxaspiro[4.5]dec-7-en-8-yl trifluoromethanesulfonate;(2-fluoro-3-pyridinyl)boronic acid;4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;tris(4-(2-fluoro-3-pyridinyl)-1-methylcyclohexan-1-ol);hydrochloride
PubChem CID157191845
Molecular FormulaC109H129BClF10N9O20S
Molecular Weight2153.59 g/mol
Exact Mass2151.87
IUPAC Name1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1,4-dioxaspiro[4.5]decan-8-one;3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluoropyridine;3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-fluoropyridine;1,4-dioxaspiro[4.5]dec-7-en-8-yl trifluoromethanesulfonate;(2-fluoro-3-pyridinyl)boronic acid;4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;tris(4-(2-fluoro-3-pyridinyl)-1-methylcyclohexan-1-ol);hydrochloride
SMILESCC1(O)CCC(c2cccnc2F)CC1.CC1(O)CCC(c2cccnc2F)CC1.CC1(O)CCC(c2cccnc2F)CC1.Cl.Fc1ncccc1C1=CCC2(CC1)OCCO2.Fc1ncccc1C1CCC2(CC1)OCCO2.O=C(c1ccc(O)cc1)c1nc2ccccc2[nH]1.O=C1CCC(c2cccnc2F)CC1.O=C1CCC2(CC1)OCCO2.O=S(=O)(OC1=CCC2(CC1)OCCO2)C(F)(F)F.OB(O)c1cccnc1F
InChIInChI=1S/C14H10N2O2.C13H16FNO2.C13H14FNO2.3C12H16FNO.C11H12FNO.C9H11F3O5S.C8H12O3.C5H5BFNO2.ClH/c17-10-7-5-9(6-8-10)13(18)14-15-11-3-1-2-4-12(11)16-14;2*14-12-11(2-1-7-15-12)10-3-5-13(6-4-10)16-8-9-17-13;3*1-12(15)6-4-9(5-7-12)10-3-2-8-14-11(10)13;12-11-10(2-1-7-13-11)8-3-5-9(14)6-4-8;10-9(11,12)18(13,14)17-7-1-3-8(4-2-7)15-5-6-16-8;9-7-1-3-8(4-2-7)10-5-6-11-8;7-5-4(6(9)10)2-1-3-8-5;/h1-8,17H,(H,15,16);1-2,7,10H,3-6,8-9H2;1-3,7H,4-6,8-9H2;3*2-3,8-9,15H,4-7H2,1H3;1-2,7-8H,3-6H2;1H,2-6H2;1-6H2;1-3,9-10H;1H
InChIKeyQGWQPRUDTNLNJW-UHFFFAOYSA-N
XLogP19.85
TPSA408.71 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds11
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002153.59
LogP ≤ 519.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1,4-dioxaspiro[4.5]decan-8-one;3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluoropyridine;3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-fluoropyridine;1,4-dioxaspiro[4.5]dec-7-en-8-yl trifluoromethanesulfonate;(2-fluoro-3-pyridinyl)boronic acid;4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;tris(4-(2-fluoro-3-pyridinyl)-1-methylcyclohexan-1-ol);hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1,4-dioxaspiro[4.5]decan-8-one;3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluoropyridine;3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-fluoropyridine;1,4-dioxaspiro[4.5]dec-7-en-8-yl trifluoromethanesulfonate;(2-fluoro-3-pyridinyl)boronic acid;4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;tris(4-(2-fluoro-3-pyridinyl)-1-methylcyclohexan-1-ol);hydrochloride?
The IUPAC name of 1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1,4-dioxaspiro[4.5]decan-8-one;3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluoropyridine;3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-fluoropyridine;1,4-dioxaspiro[4.5]dec-7-en-8-yl trifluoromethanesulfonate;(2-fluoro-3-pyridinyl)boronic acid;4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;tris(4-(2-fluoro-3-pyridinyl)-1-methylcyclohexan-1-ol);hydrochloride (CID 157191845) is 1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1,4-dioxaspiro[4.5]decan-8-one;3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluoropyridine;3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-fluoropyridine;1,4-dioxaspiro[4.5]dec-7-en-8-yl trifluoromethanesulfonate;(2-fluoro-3-pyridinyl)boronic acid;4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;tris(4-(2-fluoro-3-pyridinyl)-1-methylcyclohexan-1-ol);hydrochloride.
What is the SMILES notation for 1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1,4-dioxaspiro[4.5]decan-8-one;3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluoropyridine;3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-fluoropyridine;1,4-dioxaspiro[4.5]dec-7-en-8-yl trifluoromethanesulfonate;(2-fluoro-3-pyridinyl)boronic acid;4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;tris(4-(2-fluoro-3-pyridinyl)-1-methylcyclohexan-1-ol);hydrochloride?
The canonical SMILES for 1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1,4-dioxaspiro[4.5]decan-8-one;3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluoropyridine;3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-fluoropyridine;1,4-dioxaspiro[4.5]dec-7-en-8-yl trifluoromethanesulfonate;(2-fluoro-3-pyridinyl)boronic acid;4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;tris(4-(2-fluoro-3-pyridinyl)-1-methylcyclohexan-1-ol);hydrochloride is CC1(O)CCC(c2cccnc2F)CC1.CC1(O)CCC(c2cccnc2F)CC1.CC1(O)CCC(c2cccnc2F)CC1.Cl.Fc1ncccc1C1=CCC2(CC1)OCCO2.Fc1ncccc1C1CCC2(CC1)OCCO2.O=C(c1ccc(O)cc1)c1nc2ccccc2[nH]1.O=C1CCC(c2cccnc2F)CC1.O=C1CCC2(CC1)OCCO2.O=S(=O)(OC1=CCC2(CC1)OCCO2)C(F)(F)F.OB(O)c1cccnc1F.
What is the InChIKey of 1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1,4-dioxaspiro[4.5]decan-8-one;3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluoropyridine;3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-fluoropyridine;1,4-dioxaspiro[4.5]dec-7-en-8-yl trifluoromethanesulfonate;(2-fluoro-3-pyridinyl)boronic acid;4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;tris(4-(2-fluoro-3-pyridinyl)-1-methylcyclohexan-1-ol);hydrochloride?
The InChIKey is QGWQPRUDTNLNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2.C13H16FNO2.C13H14FNO2.3C12H16FNO.C11H12FNO.C9H11F3O5S.C8H12O3.C5H5BFNO2.ClH/c17-10-7-5-9(6-8-10)13(18)14-15-11-3-1-2-4-12(11)16-14;2*14-12-11(2-1-7-15-12)10-3-5-13(6-4-10)16-8-9-17-13;3*1-12(15)6-4-9(5-7-12)10-3-2-8-14-11(10)13;12-11-10(2-1-7-13-11)8-3-5-9(14)6-4-8;10-9(11,12)18(13,14)17-7-1-3-8(4-2-7)15-5-6-16-8;9-7-1-3-8(4-2-7)10-5-6-11-8;7-5-4(6(9)10)2-1-3-8-5;/h1-8,17H,(H,15,16);1-2,7,10H,3-6,8-9H2;1-3,7H,4-6,8-9H2;3*2-3,8-9,15H,4-7H2,1H3;1-2,7-8H,3-6H2;1H,2-6H2;1-6H2;1-3,9-10H;1H.
What are the key properties of 1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1,4-dioxaspiro[4.5]decan-8-one;3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluoropyridine;3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-fluoropyridine;1,4-dioxaspiro[4.5]dec-7-en-8-yl trifluoromethanesulfonate;(2-fluoro-3-pyridinyl)boronic acid;4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;tris(4-(2-fluoro-3-pyridinyl)-1-methylcyclohexan-1-ol);hydrochloride?
1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1,4-dioxaspiro[4.5]decan-8-one;3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluoropyridine;3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-fluoropyridine;1,4-dioxaspiro[4.5]dec-7-en-8-yl trifluoromethanesulfonate;(2-fluoro-3-pyridinyl)boronic acid;4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;tris(4-(2-fluoro-3-pyridinyl)-1-methylcyclohexan-1-ol);hydrochloride has a molecular weight of 2153.59 g/mol, XLogP of 19.85, 11 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1,4-dioxaspiro[4.5]decan-8-one;3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluoropyridine;3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-fluoropyridine;1,4-dioxaspiro[4.5]dec-7-en-8-yl trifluoromethanesulfonate;(2-fluoro-3-pyridinyl)boronic acid;4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;tris(4-(2-fluoro-3-pyridinyl)-1-methylcyclohexan-1-ol);hydrochloride is sourced from PubChem (CID 157191845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).