6-fluoro-7-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one

C20H22FN3O3 — CID 162160284

IUPAC6-fluoro-7-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one
SMILESCC(C)c1c(F)ccc2[nH]c(=O)oc12.CC(C)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C10H10FNO2.C10H12N2O/c1-5(2)8-6(11)3-4-7-9(8)14-10(13)12-7;1-6(2)7-3-4-8-9(5-7)12-10(13)11-8/h3-5H,1-2H3,(H,12,13);3-6H,1-2H3,(H2,11,12,13)
InChIKeyZMJONLRMWGDYCI-UHFFFAOYSA-N
MW371.41 g/mol
LogP4.36
Rot. Bonds2

About 6-fluoro-7-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one

6-fluoro-7-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one (PubChem CID 162160284) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is 6-fluoro-7-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name6-fluoro-7-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one
PubChem CID162160284
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name6-fluoro-7-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one
SMILESCC(C)c1c(F)ccc2[nH]c(=O)oc12.CC(C)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C10H10FNO2.C10H12N2O/c1-5(2)8-6(11)3-4-7-9(8)14-10(13)12-7;1-6(2)7-3-4-8-9(5-7)12-10(13)11-8/h3-5H,1-2H3,(H,12,13);3-6H,1-2H3,(H2,11,12,13)
InChIKeyZMJONLRMWGDYCI-UHFFFAOYSA-N
XLogP4.36
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 6-fluoro-7-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 6-fluoro-7-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one (CID 162160284) is 6-fluoro-7-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 6-fluoro-7-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 6-fluoro-7-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one is CC(C)c1c(F)ccc2[nH]c(=O)oc12.CC(C)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 6-fluoro-7-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one?
The InChIKey is ZMJONLRMWGDYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO2.C10H12N2O/c1-5(2)8-6(11)3-4-7-9(8)14-10(13)12-7;1-6(2)7-3-4-8-9(5-7)12-10(13)11-8/h3-5H,1-2H3,(H,12,13);3-6H,1-2H3,(H2,11,12,13).
What are the key properties of 6-fluoro-7-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one?
6-fluoro-7-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one has a molecular weight of 371.41 g/mol, XLogP of 4.36, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-propan-2-yl-3H-1,3-benzoxazol-2-one;5-propan-2-yl-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 162160284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).