1-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

C18H21FN4O2 — CID 98849847

IUPAC1-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESCc1nccn1-c1ccc(F)cc1CNC(=O)N[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C18H21FN4O2/c1-11-20-6-7-23(11)16-4-2-13(19)8-12(16)10-21-18(24)22-15-9-14-3-5-17(15)25-14/h2,4,6-8,14-15,17H,3,5,9-10H2,1H3,(H2,21,22,24)/t14-,15-,17-/m1/s1
InChIKeySQSBMAHEEXJHGF-BFYDXBDKSA-N
MW344.39 g/mol
LogP2.44
Rot. Bonds4

About 1-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

1-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (PubChem CID 98849847) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is 1-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.

Molecular Properties

Compound Name1-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
PubChem CID98849847
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name1-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESCc1nccn1-c1ccc(F)cc1CNC(=O)N[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C18H21FN4O2/c1-11-20-6-7-23(11)16-4-2-13(19)8-12(16)10-21-18(24)22-15-9-14-3-5-17(15)25-14/h2,4,6-8,14-15,17H,3,5,9-10H2,1H3,(H2,21,22,24)/t14-,15-,17-/m1/s1
InChIKeySQSBMAHEEXJHGF-BFYDXBDKSA-N
XLogP2.44
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The IUPAC name of 1-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (CID 98849847) is 1-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.
What is the SMILES notation for 1-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The canonical SMILES for 1-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is Cc1nccn1-c1ccc(F)cc1CNC(=O)N[C@@H]1C[C@H]2CC[C@H]1O2.
What is the InChIKey of 1-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The InChIKey is SQSBMAHEEXJHGF-BFYDXBDKSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-11-20-6-7-23(11)16-4-2-13(19)8-12(16)10-21-18(24)22-15-9-14-3-5-17(15)25-14/h2,4,6-8,14-15,17H,3,5,9-10H2,1H3,(H2,21,22,24)/t14-,15-,17-/m1/s1.
What are the key properties of 1-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
1-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea has a molecular weight of 344.39 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-2-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is sourced from PubChem (CID 98849847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).