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

C27H29FN2O5 — CID 122658367

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

4-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 122658367) has the molecular formula C27H29FN2O5 and a molecular weight of 480.54 g/mol. Its IUPAC name is 4-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide
• PubChem CID: 122658367
• Molecular Formula: C27H29FN2O5
• Molecular Weight: 480.54 g/mol
• Exact Mass: 480.21
• IUPAC Name: 4-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide
• SMILES: COc1c(F)cccc1C1CCc2cc(OC3CCC(C(=O)NCc4ccno4)CC3)ccc2O1
• InChI: InChI=1S/C27H29FN2O5/c1-32-26-22(3-2-4-23(26)28)25-11-7-18-15-20(10-12-24(18)34-25)33-19-8-5-17(6-9-19)27(31)29-16-21-13-14-30-35-21/h2-4,10,12-15,17,19,25H,5-9,11,16H2,1H3,(H,29,31)
• InChIKey: LJVPWQCSFRHDLG-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 82.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.54
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide (CID 122658367) is 4-[[2-(3-fluoro-2-methoxyphenyl)-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-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide?

The canonical SMILES for 4-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide is COc1c(F)cccc1C1CCc2cc(OC3CCC(C(=O)NCc4ccno4)CC3)ccc2O1.

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

The InChIKey is LJVPWQCSFRHDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O5/c1-32-26-22(3-2-4-23(26)28)25-11-7-18-15-20(10-12-24(18)34-25)33-19-8-5-17(6-9-19)27(31)29-16-21-13-14-30-35-21/h2-4,10,12-15,17,19,25H,5-9,11,16H2,1H3,(H,29,31).

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

4-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 122658367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).