(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one

C20H18FN3O2 — CID 146991783

IUPAC(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3cccc(F)c32)cc1C
InChIInChI=1S/C20H18FN3O2/c1-13-9-14(7-8-16(13)22-3)10-18(25)20(2,26)11-24-12-23-17-6-4-5-15(21)19(17)24/h4-9,12,26H,10-11H2,1-2H3/t20-/m0/s1
InChIKeyAQIHLMWKONNVJV-FQEVSTJZSA-N
MW351.38 g/mol
LogP3.60
Rot. Bonds5

About (3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one

(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one (PubChem CID 146991783) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is (3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
PubChem CID146991783
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3cccc(F)c32)cc1C
InChIInChI=1S/C20H18FN3O2/c1-13-9-14(7-8-16(13)22-3)10-18(25)20(2,26)11-24-12-23-17-6-4-5-15(21)19(17)24/h4-9,12,26H,10-11H2,1-2H3/t20-/m0/s1
InChIKeyAQIHLMWKONNVJV-FQEVSTJZSA-N
XLogP3.60
TPSA59.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?
The IUPAC name of (3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one (CID 146991783) is (3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one.
What is the SMILES notation for (3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?
The canonical SMILES for (3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3cccc(F)c32)cc1C.
What is the InChIKey of (3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?
The InChIKey is AQIHLMWKONNVJV-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-13-9-14(7-8-16(13)22-3)10-18(25)20(2,26)11-24-12-23-17-6-4-5-15(21)19(17)24/h4-9,12,26H,10-11H2,1-2H3/t20-/m0/s1.
What are the key properties of (3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one?
(3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one has a molecular weight of 351.38 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(7-fluorobenzimidazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one is sourced from PubChem (CID 146991783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).