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

C22H22FN3O5 — CID 162530757

IUPACN-cyclopropyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
SMILESCOc1cc(-c2nc3ccc(C(=O)NC4CC4)cc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C22H22FN3O5/c1-22(9-31-10-22)26-15-7-11(21(29)24-12-4-5-12)3-6-14(15)25-20(26)13-8-16(30-2)18(27)19(28)17(13)23/h3,6-8,12,27-28H,4-5,9-10H2,1-2H3,(H,24,29)
InChIKeyLWJDDKWNCFGAHN-UHFFFAOYSA-N
MW427.43 g/mol
LogP2.90
Rot. Bonds5

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

N-cyclopropyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide (PubChem CID 162530757) has the molecular formula C22H22FN3O5 and a molecular weight of 427.43 g/mol. Its IUPAC name is N-cyclopropyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
PubChem CID162530757
Molecular FormulaC22H22FN3O5
Molecular Weight427.43 g/mol
Exact Mass427.15
IUPAC NameN-cyclopropyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
SMILESCOc1cc(-c2nc3ccc(C(=O)NC4CC4)cc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C22H22FN3O5/c1-22(9-31-10-22)26-15-7-11(21(29)24-12-4-5-12)3-6-14(15)25-20(26)13-8-16(30-2)18(27)19(28)17(13)23/h3,6-8,12,27-28H,4-5,9-10H2,1-2H3,(H,24,29)
InChIKeyLWJDDKWNCFGAHN-UHFFFAOYSA-N
XLogP2.90
TPSA105.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 52.90
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'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
The IUPAC name of N-cyclopropyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide (CID 162530757) is N-cyclopropyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-cyclopropyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
The canonical SMILES for N-cyclopropyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide is COc1cc(-c2nc3ccc(C(=O)NC4CC4)cc3n2C2(C)COC2)c(F)c(O)c1O.
What is the InChIKey of N-cyclopropyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
The InChIKey is LWJDDKWNCFGAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5/c1-22(9-31-10-22)26-15-7-11(21(29)24-12-4-5-12)3-6-14(15)25-20(26)13-8-16(30-2)18(27)19(28)17(13)23/h3,6-8,12,27-28H,4-5,9-10H2,1-2H3,(H,24,29).
What are the key properties of N-cyclopropyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide?
N-cyclopropyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide has a molecular weight of 427.43 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 162530757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).