4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide

C26H27FN2O4 — CID 122658307

About 4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide

4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 122658307) has the molecular formula C26H27FN2O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is 4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide
• PubChem CID: 122658307
• Molecular Formula: C26H27FN2O4
• Molecular Weight: 450.51 g/mol
• Exact Mass: 450.20
• IUPAC Name: 4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide
• SMILES: O=C(NCc1ccno1)C1CCC(Oc2ccc3c(c2)CCC(c2ccccc2F)O3)CC1
• InChI: InChI=1S/C26H27FN2O4/c27-23-4-2-1-3-22(23)25-11-7-18-15-20(10-12-24(18)32-25)31-19-8-5-17(6-9-19)26(30)28-16-21-13-14-29-33-21/h1-4,10,12-15,17,19,25H,5-9,11,16H2,(H,28,30)
• InChIKey: ACVMLRBHXNFAOE-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 73.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.51
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide?

The IUPAC name of 4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide (CID 122658307) is 4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide?

The canonical SMILES for 4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide is O=C(NCc1ccno1)C1CCC(Oc2ccc3c(c2)CCC(c2ccccc2F)O3)CC1.

What is the InChIKey of 4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide?

The InChIKey is ACVMLRBHXNFAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O4/c27-23-4-2-1-3-22(23)25-11-7-18-15-20(10-12-24(18)32-25)31-19-8-5-17(6-9-19)26(30)28-16-21-13-14-29-33-21/h1-4,10,12-15,17,19,25H,5-9,11,16H2,(H,28,30).

What are the key properties of 4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide?

4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 450.51 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 122658307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).