4-[5-(benzylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol

C25H24FN3O3 — CID 170036476

IUPAC4-[5-(benzylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol
SMILESCc1cc(-c2nc3cc(NCc4ccccc4)ccc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C25H24FN3O3/c1-15-10-18(21(26)23(31)22(15)30)24-28-19-11-17(27-12-16-6-4-3-5-7-16)8-9-20(19)29(24)25(2)13-32-14-25/h3-11,27,30-31H,12-14H2,1-2H3
InChIKeyBNIVTNHRIWFTIZ-UHFFFAOYSA-N
MW433.48 g/mol
LogP4.92
Rot. Bonds5

About 4-[5-(benzylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol

4-[5-(benzylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol (PubChem CID 170036476) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is 4-[5-(benzylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol.

Molecular Properties

Compound Name4-[5-(benzylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol
PubChem CID170036476
Molecular FormulaC25H24FN3O3
Molecular Weight433.48 g/mol
Exact Mass433.18
IUPAC Name4-[5-(benzylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol
SMILESCc1cc(-c2nc3cc(NCc4ccccc4)ccc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C25H24FN3O3/c1-15-10-18(21(26)23(31)22(15)30)24-28-19-11-17(27-12-16-6-4-3-5-7-16)8-9-20(19)29(24)25(2)13-32-14-25/h3-11,27,30-31H,12-14H2,1-2H3
InChIKeyBNIVTNHRIWFTIZ-UHFFFAOYSA-N
XLogP4.92
TPSA79.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[5-(benzylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol with MolForge

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

Launch Full Analysis

Related Compounds

4-[5-(ethylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol
CID 170036486
4-[6-ethyl-3-(3-methyloxetan-3-yl)imidazo[4,5-c]pyridin-2-yl]-3-fluoro-6-methylbenzene-1,2-diol
CID 170036425
3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3-oxazolidin-2-one
CID 168854482
2-fluoro-5-methoxy-7-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-1,3-benzodioxol-4-ol
CID 162530922
3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazol-2-yl]benzene-1,2-diol
CID 162531160
N-(4,4-difluorocyclohexyl)-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
CID 162530836
2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1-methylpyrrolidin-3-yl)benzimidazole-5-carboxamide
CID 162530932
1-(benzenesulfonyl)-2-methyl-N-[(4-nitrophenyl)methyl]benzimidazol-5-amine
CID 46703169
2-[2-[2-fluoro-3,4-bis(phenylmethoxy)-5-prop-2-enoxyphenyl]-3-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3,4-oxadiazole
CID 163939556
4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol
CID 28932299
1,2-dimethyl-N-(pyridin-4-ylmethyl)benzimidazol-5-amine
CID 3159773
N-benzyl-3,4-difluoroaniline
CID 21321396

Frequently Asked Questions

What is the IUPAC name of 4-[5-(benzylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol?
The IUPAC name of 4-[5-(benzylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol (CID 170036476) is 4-[5-(benzylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol.
What is the SMILES notation for 4-[5-(benzylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol?
The canonical SMILES for 4-[5-(benzylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol is Cc1cc(-c2nc3cc(NCc4ccccc4)ccc3n2C2(C)COC2)c(F)c(O)c1O.
What is the InChIKey of 4-[5-(benzylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol?
The InChIKey is BNIVTNHRIWFTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3/c1-15-10-18(21(26)23(31)22(15)30)24-28-19-11-17(27-12-16-6-4-3-5-7-16)8-9-20(19)29(24)25(2)13-32-14-25/h3-11,27,30-31H,12-14H2,1-2H3.
What are the key properties of 4-[5-(benzylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol?
4-[5-(benzylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol has a molecular weight of 433.48 g/mol, XLogP of 4.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(benzylamino)-1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-3-fluoro-6-methylbenzene-1,2-diol is sourced from PubChem (CID 170036476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).