4-[bis(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one

C23H17F2N5O3 — CID 86296961

IUPAC4-[bis(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one
SMILESCc1noc(C)c1-c1cc(C(O)(c2ccc(F)cn2)c2ccc(F)cn2)c2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C23H17F2N5O3/c1-11-20(12(2)33-30-11)13-7-16(21-17(8-13)28-22(31)29-21)23(32,18-5-3-14(24)9-26-18)19-6-4-15(25)10-27-19/h3-10,32H,1-2H3,(H2,28,29,31)
InChIKeyHMGDWEMULHSXRY-UHFFFAOYSA-N
MW449.42 g/mol
LogP3.48
Rot. Bonds4

About 4-[bis(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one

4-[bis(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 86296961) has the molecular formula C23H17F2N5O3 and a molecular weight of 449.42 g/mol. Its IUPAC name is 4-[bis(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name4-[bis(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one
PubChem CID86296961
Molecular FormulaC23H17F2N5O3
Molecular Weight449.42 g/mol
Exact Mass449.13
IUPAC Name4-[bis(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one
SMILESCc1noc(C)c1-c1cc(C(O)(c2ccc(F)cn2)c2ccc(F)cn2)c2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C23H17F2N5O3/c1-11-20(12(2)33-30-11)13-7-16(21-17(8-13)28-22(31)29-21)23(32,18-5-3-14(24)9-26-18)19-6-4-15(25)10-27-19/h3-10,32H,1-2H3,(H2,28,29,31)
InChIKeyHMGDWEMULHSXRY-UHFFFAOYSA-N
XLogP3.48
TPSA120.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[bis(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one with MolForge

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Related Compounds

Alobresib
CID 86281210
6-(3,5-dimethylisoxazol-4-yl)-4-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-2(3H)-one
CID 86296389
4-((2,6-difluorophenyl)(hydroxy)(pyrazin-2-yl)methyl)-6-(3,5-dimethylisoxazol-4-yl)-1H-benzo[d]imidazol-2(3H)-one
CID 86296774
(2-cyclopropyl-6-(3,5-dimethylisoxazol-4-yl)-1H-benzo[d]imidazol-4-yl)(phenyl)(pyridin-3-yl)methanol
CID 86281212
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-phenyl-pyridin-2-ylmethanol
CID 86281214
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-yl-pyrimidin-2-ylmethanol
CID 86281349
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(2,4-difluorophenyl)-pyrimidin-2-ylmethanol
CID 117689402
(2-cyclopropyl-6-(3,5-dimethylisoxazol-4-yl)-7-fluoro-1H-benzo[d]imidazol-4-yl)di(pyridin-2-yl)methanol
CID 117689607
US10112941, Example 23
CID 137529525
US10112941, Example 24
CID 137529526
US9624241, Example 122
CID 86299177
US9624241, Example 123
CID 86299178

Frequently Asked Questions

What is the IUPAC name of 4-[bis(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 4-[bis(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one (CID 86296961) is 4-[bis(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 4-[bis(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 4-[bis(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one is Cc1noc(C)c1-c1cc(C(O)(c2ccc(F)cn2)c2ccc(F)cn2)c2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 4-[bis(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is HMGDWEMULHSXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N5O3/c1-11-20(12(2)33-30-11)13-7-16(21-17(8-13)28-22(31)29-21)23(32,18-5-3-14(24)9-26-18)19-6-4-15(25)10-27-19/h3-10,32H,1-2H3,(H2,28,29,31).
What are the key properties of 4-[bis(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one?
4-[bis(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 449.42 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 86296961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).