CID 158500148

C67H53BF14N13O6U — CID 158500148

IUPAC—
SMILESC.C.N#Cc1ccc(F)nc1.N#Cc1ccc(OCc2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)nc1.N#Cc1ccc(OCc2ccc(C(F)(F)C3(c4ccc(F)cc4F)CO3)nc2)nc1.OCc1ccc(C(F)(F)C2(c3ccc(F)cc3F)CO2)nc1.[2H]CF.[B].[U]
InChIInChI=1S/C22H15F4N7O2.C21H13F4N3O2.C15H11F4NO2.C6H3FN2.CH3F.2CH4.B.U/c23-16-3-4-17(18(24)7-16)21(34,12-33-13-30-31-32-33)22(25,26)19-5-1-15(10-28-19)11-35-20-6-2-14(8-27)9-29-20;22-15-3-4-16(17(23)7-15)20(12-30-20)21(24,25)18-5-1-14(10-27-18)11-29-19-6-2-13(8-26)9-28-19;16-10-2-3-11(12(17)5-10)14(8-22-14)15(18,19)13-4-1-9(7-21)6-20-13;7-6-2-1-5(3-8)4-9-6;1-2;;;;/h1-7,9-10,13,34H,11-12H2;1-7,9-10H,11-12H2;1-6,21H,7-8H2;1-2,4H;1H3;2*1H4;;/i;;;;1D;;;;
InChIKeyOWZYAGROBKOGKP-HHVZCZSDSA-N
MW1652.07 g/mol
LogP12.53
Rot. Bonds18

About CID 158500148

CID 158500148 (PubChem CID 158500148) has the molecular formula C67H53BF14N13O6U and a molecular weight of 1652.07 g/mol.

Molecular Properties

Compound NameCID 158500148
PubChem CID158500148
Molecular FormulaC67H53BF14N13O6U
Molecular Weight1652.07 g/mol
Exact Mass1651.47
IUPAC Name—
SMILESC.C.N#Cc1ccc(F)nc1.N#Cc1ccc(OCc2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)nc1.N#Cc1ccc(OCc2ccc(C(F)(F)C3(c4ccc(F)cc4F)CO3)nc2)nc1.OCc1ccc(C(F)(F)C2(c3ccc(F)cc3F)CO2)nc1.[2H]CF.[B].[U]
InChIInChI=1S/C22H15F4N7O2.C21H13F4N3O2.C15H11F4NO2.C6H3FN2.CH3F.2CH4.B.U/c23-16-3-4-17(18(24)7-16)21(34,12-33-13-30-31-32-33)22(25,26)19-5-1-15(10-28-19)11-35-20-6-2-14(8-27)9-29-20;22-15-3-4-16(17(23)7-15)20(12-30-20)21(24,25)18-5-1-14(10-27-18)11-29-19-6-2-13(8-26)9-28-19;16-10-2-3-11(12(17)5-10)14(8-22-14)15(18,19)13-4-1-9(7-21)6-20-13;7-6-2-1-5(3-8)4-9-6;1-2;;;;/h1-7,9-10,13,34H,11-12H2;1-7,9-10H,11-12H2;1-6,21H,7-8H2;1-2,4H;1H3;2*1H4;;/i;;;;1D;;;;
InChIKeyOWZYAGROBKOGKP-HHVZCZSDSA-N
XLogP12.53
TPSA276.29 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001652.07
LogP ≤ 512.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze CID 158500148 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158500148?
The IUPAC name of CID 158500148 (CID 158500148) is not available.
What is the SMILES notation for CID 158500148?
The canonical SMILES for CID 158500148 is C.C.N#Cc1ccc(F)nc1.N#Cc1ccc(OCc2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)nc1.N#Cc1ccc(OCc2ccc(C(F)(F)C3(c4ccc(F)cc4F)CO3)nc2)nc1.OCc1ccc(C(F)(F)C2(c3ccc(F)cc3F)CO2)nc1.[2H]CF.[B].[U].
What is the InChIKey of CID 158500148?
The InChIKey is OWZYAGROBKOGKP-HHVZCZSDSA-N. The full InChI is InChI=1S/C22H15F4N7O2.C21H13F4N3O2.C15H11F4NO2.C6H3FN2.CH3F.2CH4.B.U/c23-16-3-4-17(18(24)7-16)21(34,12-33-13-30-31-32-33)22(25,26)19-5-1-15(10-28-19)11-35-20-6-2-14(8-27)9-29-20;22-15-3-4-16(17(23)7-15)20(12-30-20)21(24,25)18-5-1-14(10-27-18)11-29-19-6-2-13(8-26)9-28-19;16-10-2-3-11(12(17)5-10)14(8-22-14)15(18,19)13-4-1-9(7-21)6-20-13;7-6-2-1-5(3-8)4-9-6;1-2;;;;/h1-7,9-10,13,34H,11-12H2;1-7,9-10H,11-12H2;1-6,21H,7-8H2;1-2,4H;1H3;2*1H4;;/i;;;;1D;;;;.
What are the key properties of CID 158500148?
CID 158500148 has a molecular weight of 1652.07 g/mol, XLogP of 12.53, 18 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158500148 is sourced from PubChem (CID 158500148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).