4-[(2,6-difluorophenyl)-hydroxy-pyrazin-2-ylmethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one

C23H17F2N5O3 — CID 86296774

IUPAC4-[(2,6-difluorophenyl)-hydroxy-pyrazin-2-ylmethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one
SMILESCc1noc(C)c1-c1cc(C(O)(c2cnccn2)c2c(F)cccc2F)c2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C23H17F2N5O3/c1-11-19(12(2)33-30-11)13-8-14(21-17(9-13)28-22(31)29-21)23(32,18-10-26-6-7-27-18)20-15(24)4-3-5-16(20)25/h3-10,32H,1-2H3,(H2,28,29,31)
InChIKeyMBDIJSVGEWRGAT-UHFFFAOYSA-N
MW449.42 g/mol
LogP3.48
Rot. Bonds4

About 4-[(2,6-difluorophenyl)-hydroxy-pyrazin-2-ylmethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one

4-[(2,6-difluorophenyl)-hydroxy-pyrazin-2-ylmethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 86296774) has the molecular formula C23H17F2N5O3 and a molecular weight of 449.42 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)-hydroxy-pyrazin-2-ylmethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)-hydroxy-pyrazin-2-ylmethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one
PubChem CID86296774
Molecular FormulaC23H17F2N5O3
Molecular Weight449.42 g/mol
Exact Mass449.13
IUPAC Name4-[(2,6-difluorophenyl)-hydroxy-pyrazin-2-ylmethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one
SMILESCc1noc(C)c1-c1cc(C(O)(c2cnccn2)c2c(F)cccc2F)c2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C23H17F2N5O3/c1-11-19(12(2)33-30-11)13-8-14(21-17(9-13)28-22(31)29-21)23(32,18-10-26-6-7-27-18)20-15(24)4-3-5-16(20)25/h3-10,32H,1-2H3,(H2,28,29,31)
InChIKeyMBDIJSVGEWRGAT-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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)-hydroxy-pyrazin-2-ylmethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 4-[(2,6-difluorophenyl)-hydroxy-pyrazin-2-ylmethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one (CID 86296774) is 4-[(2,6-difluorophenyl)-hydroxy-pyrazin-2-ylmethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)-hydroxy-pyrazin-2-ylmethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)-hydroxy-pyrazin-2-ylmethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one is Cc1noc(C)c1-c1cc(C(O)(c2cnccn2)c2c(F)cccc2F)c2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 4-[(2,6-difluorophenyl)-hydroxy-pyrazin-2-ylmethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is MBDIJSVGEWRGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N5O3/c1-11-19(12(2)33-30-11)13-8-14(21-17(9-13)28-22(31)29-21)23(32,18-10-26-6-7-27-18)20-15(24)4-3-5-16(20)25/h3-10,32H,1-2H3,(H2,28,29,31).
What are the key properties of 4-[(2,6-difluorophenyl)-hydroxy-pyrazin-2-ylmethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one?
4-[(2,6-difluorophenyl)-hydroxy-pyrazin-2-ylmethyl]-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-[(2,6-difluorophenyl)-hydroxy-pyrazin-2-ylmethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 86296774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).