1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea

C16H18FN3O2 — CID 154807955

IUPAC1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea
SMILESC[C@@H]1CC=CC[C@H]1NC(=O)NCc1noc2cc(F)ccc12
InChIInChI=1S/C16H18FN3O2/c1-10-4-2-3-5-13(10)19-16(21)18-9-14-12-7-6-11(17)8-15(12)22-20-14/h2-3,6-8,10,13H,4-5,9H2,1H3,(H2,18,19,21)/t10-,13-/m1/s1
InChIKeyAOAZSLJSJGKRIR-ZWNOBZJWSA-N
MW303.34 g/mol
LogP3.12
Rot. Bonds3

About 1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea

1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea (PubChem CID 154807955) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is 1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea.

Molecular Properties

Compound Name1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea
PubChem CID154807955
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea
SMILESC[C@@H]1CC=CC[C@H]1NC(=O)NCc1noc2cc(F)ccc12
InChIInChI=1S/C16H18FN3O2/c1-10-4-2-3-5-13(10)19-16(21)18-9-14-12-7-6-11(17)8-15(12)22-20-14/h2-3,6-8,10,13H,4-5,9H2,1H3,(H2,18,19,21)/t10-,13-/m1/s1
InChIKeyAOAZSLJSJGKRIR-ZWNOBZJWSA-N
XLogP3.12
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea?
The IUPAC name of 1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea (CID 154807955) is 1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea.
What is the SMILES notation for 1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea?
The canonical SMILES for 1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea is C[C@@H]1CC=CC[C@H]1NC(=O)NCc1noc2cc(F)ccc12.
What is the InChIKey of 1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea?
The InChIKey is AOAZSLJSJGKRIR-ZWNOBZJWSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-10-4-2-3-5-13(10)19-16(21)18-9-14-12-7-6-11(17)8-15(12)22-20-14/h2-3,6-8,10,13H,4-5,9H2,1H3,(H2,18,19,21)/t10-,13-/m1/s1.
What are the key properties of 1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea?
1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea has a molecular weight of 303.34 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea is sourced from PubChem (CID 154807955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).