6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(7-fluoroquinolin-2-yl)-hydroxy-pyridin-2-ylmethyl]-1,3-dihydrobenzimidazol-2-one

C27H20FN5O3 — CID 86296581

IUPAC6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(7-fluoroquinolin-2-yl)-hydroxy-pyridin-2-ylmethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1noc(C)c1-c1cc(C(O)(c2ccccn2)c2ccc3ccc(F)cc3n2)c2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C27H20FN5O3/c1-14-24(15(2)36-33-14)17-11-19(25-21(12-17)31-26(34)32-25)27(35,22-5-3-4-10-29-22)23-9-7-16-6-8-18(28)13-20(16)30-23/h3-13,35H,1-2H3,(H2,31,32,34)
InChIKeyHCRMBBXPGOOZOB-UHFFFAOYSA-N
MW481.49 g/mol
LogP4.49
Rot. Bonds4

About 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(7-fluoroquinolin-2-yl)-hydroxy-pyridin-2-ylmethyl]-1,3-dihydrobenzimidazol-2-one

6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(7-fluoroquinolin-2-yl)-hydroxy-pyridin-2-ylmethyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 86296581) has the molecular formula C27H20FN5O3 and a molecular weight of 481.49 g/mol. Its IUPAC name is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(7-fluoroquinolin-2-yl)-hydroxy-pyridin-2-ylmethyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(7-fluoroquinolin-2-yl)-hydroxy-pyridin-2-ylmethyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID86296581
Molecular FormulaC27H20FN5O3
Molecular Weight481.49 g/mol
Exact Mass481.16
IUPAC Name6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(7-fluoroquinolin-2-yl)-hydroxy-pyridin-2-ylmethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1noc(C)c1-c1cc(C(O)(c2ccccn2)c2ccc3ccc(F)cc3n2)c2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C27H20FN5O3/c1-14-24(15(2)36-33-14)17-11-19(25-21(12-17)31-26(34)32-25)27(35,22-5-3-4-10-29-22)23-9-7-16-6-8-18(28)13-20(16)30-23/h3-13,35H,1-2H3,(H2,31,32,34)
InChIKeyHCRMBBXPGOOZOB-UHFFFAOYSA-N
XLogP4.49
TPSA120.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(7-fluoroquinolin-2-yl)-hydroxy-pyridin-2-ylmethyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(7-fluoroquinolin-2-yl)-hydroxy-pyridin-2-ylmethyl]-1,3-dihydrobenzimidazol-2-one (CID 86296581) is 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(7-fluoroquinolin-2-yl)-hydroxy-pyridin-2-ylmethyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(7-fluoroquinolin-2-yl)-hydroxy-pyridin-2-ylmethyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(7-fluoroquinolin-2-yl)-hydroxy-pyridin-2-ylmethyl]-1,3-dihydrobenzimidazol-2-one is Cc1noc(C)c1-c1cc(C(O)(c2ccccn2)c2ccc3ccc(F)cc3n2)c2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(7-fluoroquinolin-2-yl)-hydroxy-pyridin-2-ylmethyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is HCRMBBXPGOOZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN5O3/c1-14-24(15(2)36-33-14)17-11-19(25-21(12-17)31-26(34)32-25)27(35,22-5-3-4-10-29-22)23-9-7-16-6-8-18(28)13-20(16)30-23/h3-13,35H,1-2H3,(H2,31,32,34).
What are the key properties of 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(7-fluoroquinolin-2-yl)-hydroxy-pyridin-2-ylmethyl]-1,3-dihydrobenzimidazol-2-one?
6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(7-fluoroquinolin-2-yl)-hydroxy-pyridin-2-ylmethyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 481.49 g/mol, XLogP of 4.49, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(7-fluoroquinolin-2-yl)-hydroxy-pyridin-2-ylmethyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 86296581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).