2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-phenylbenzimidazole-5-carboxamide

C25H22FN3O5 — CID 162530802

IUPAC2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-phenylbenzimidazole-5-carboxamide
SMILESCOc1cc(-c2nc3ccc(C(=O)Nc4ccccc4)cc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C25H22FN3O5/c1-25(12-34-13-25)29-18-10-14(24(32)27-15-6-4-3-5-7-15)8-9-17(18)28-23(29)16-11-19(33-2)21(30)22(31)20(16)26/h3-11,30-31H,12-13H2,1-2H3,(H,27,32)
InChIKeySIACYPBLBHXPTN-UHFFFAOYSA-N
MW463.47 g/mol
LogP4.26
Rot. Bonds5

About 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-phenylbenzimidazole-5-carboxamide

2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-phenylbenzimidazole-5-carboxamide (PubChem CID 162530802) has the molecular formula C25H22FN3O5 and a molecular weight of 463.47 g/mol. Its IUPAC name is 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-phenylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-phenylbenzimidazole-5-carboxamide
PubChem CID162530802
Molecular FormulaC25H22FN3O5
Molecular Weight463.47 g/mol
Exact Mass463.15
IUPAC Name2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-phenylbenzimidazole-5-carboxamide
SMILESCOc1cc(-c2nc3ccc(C(=O)Nc4ccccc4)cc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C25H22FN3O5/c1-25(12-34-13-25)29-18-10-14(24(32)27-15-6-4-3-5-7-15)8-9-17(18)28-23(29)16-11-19(33-2)21(30)22(31)20(16)26/h3-11,30-31H,12-13H2,1-2H3,(H,27,32)
InChIKeySIACYPBLBHXPTN-UHFFFAOYSA-N
XLogP4.26
TPSA105.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-phenylbenzimidazole-5-carboxamide 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 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-phenylbenzimidazole-5-carboxamide?
The IUPAC name of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-phenylbenzimidazole-5-carboxamide (CID 162530802) is 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-phenylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-phenylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-phenylbenzimidazole-5-carboxamide is COc1cc(-c2nc3ccc(C(=O)Nc4ccccc4)cc3n2C2(C)COC2)c(F)c(O)c1O.
What is the InChIKey of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-phenylbenzimidazole-5-carboxamide?
The InChIKey is SIACYPBLBHXPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O5/c1-25(12-34-13-25)29-18-10-14(24(32)27-15-6-4-3-5-7-15)8-9-17(18)28-23(29)16-11-19(33-2)21(30)22(31)20(16)26/h3-11,30-31H,12-13H2,1-2H3,(H,27,32).
What are the key properties of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-phenylbenzimidazole-5-carboxamide?
2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-phenylbenzimidazole-5-carboxamide has a molecular weight of 463.47 g/mol, XLogP of 4.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-phenylbenzimidazole-5-carboxamide is sourced from PubChem (CID 162530802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).