N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide

C22H23FN2O5 — CID 56567416

About N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide

N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide (PubChem CID 56567416) has the molecular formula C22H23FN2O5 and a molecular weight of 414.43 g/mol. Its IUPAC name is N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
• PubChem CID: 56567416
• Molecular Formula: C22H23FN2O5
• Molecular Weight: 414.43 g/mol
• Exact Mass: 414.16
• IUPAC Name: N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
• SMILES: CC1(C)CC(=O)c2cc(C(=O)NCCc3cc(F)cc4c3OCOC4)c(=O)[nH]c2C1
• InChI: InChI=1S/C22H23FN2O5/c1-22(2)8-17-15(18(26)9-22)7-16(21(28)25-17)20(27)24-4-3-12-5-14(23)6-13-10-29-11-30-19(12)13/h5-7H,3-4,8-11H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: SEKFKQJHPAZNQO-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 97.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.43
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?

The IUPAC name of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide (CID 56567416) is N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide.

What is the SMILES notation for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?

The canonical SMILES for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide is CC1(C)CC(=O)c2cc(C(=O)NCCc3cc(F)cc4c3OCOC4)c(=O)[nH]c2C1.

What is the InChIKey of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?

The InChIKey is SEKFKQJHPAZNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O5/c1-22(2)8-17-15(18(26)9-22)7-16(21(28)25-17)20(27)24-4-3-12-5-14(23)6-13-10-29-11-30-19(12)13/h5-7H,3-4,8-11H2,1-2H3,(H,24,27)(H,25,28).

What are the key properties of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?

N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide has a molecular weight of 414.43 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 56567416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).