N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide

C29H32FN3O6 — CID 5086130

About N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide

N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 5086130) has the molecular formula C29H32FN3O6 and a molecular weight of 537.59 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 5086130
• Molecular Formula: C29H32FN3O6
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.23
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CCN2CCOCC2)C(=O)c2ccc(F)cc2)o1
• InChI: InChI=1S/C29H32FN3O6/c1-21-2-8-25(39-21)18-33(17-22-3-9-26-27(16-22)38-20-37-26)28(34)19-32(11-10-31-12-14-36-15-13-31)29(35)23-4-6-24(30)7-5-23/h2-9,16H,10-15,17-20H2,1H3
• InChIKey: WWHWVNOQZAOJSY-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 84.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide (CID 5086130) is N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide is Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CCN2CCOCC2)C(=O)c2ccc(F)cc2)o1.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is WWHWVNOQZAOJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O6/c1-21-2-8-25(39-21)18-33(17-22-3-9-26-27(16-22)38-20-37-26)28(34)19-32(11-10-31-12-14-36-15-13-31)29(35)23-4-6-24(30)7-5-23/h2-9,16H,10-15,17-20H2,1H3.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide?

N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 537.59 g/mol, XLogP of 3.46, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 5086130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).