2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-fluoro-5-methyl-4H-1,3-benzodioxine-7-carboxamide

C26H34FN3O4 — CID 170063169

About 2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-fluoro-5-methyl-4H-1,3-benzodioxine-7-carboxamide

2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-fluoro-5-methyl-4H-1,3-benzodioxine-7-carboxamide (PubChem CID 170063169) has the molecular formula C26H34FN3O4 and a molecular weight of 471.57 g/mol. Its IUPAC name is 2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-fluoro-5-methyl-4H-1,3-benzodioxine-7-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-fluoro-5-methyl-4H-1,3-benzodioxine-7-carboxamide
• PubChem CID: 170063169
• Molecular Formula: C26H34FN3O4
• Molecular Weight: 471.57 g/mol
• Exact Mass: 471.25
• IUPAC Name: 2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-fluoro-5-methyl-4H-1,3-benzodioxine-7-carboxamide
• SMILES: Cc1cc(C)c(CNC(=O)c2cc(C)c3c(c2F)OC(C2CCC(N(C)C)CC2)OC3)c(=O)[nH]1
• InChI: InChI=1S/C26H34FN3O4/c1-14-10-16(3)29-25(32)20(14)12-28-24(31)19-11-15(2)21-13-33-26(34-23(21)22(19)27)17-6-8-18(9-7-17)30(4)5/h10-11,17-18,26H,6-9,12-13H2,1-5H3,(H,28,31)(H,29,32)
• InChIKey: CHZFLVZNJICRPU-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.57
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-fluoro-5-methyl-4H-1,3-benzodioxine-7-carboxamide?

The IUPAC name of 2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-fluoro-5-methyl-4H-1,3-benzodioxine-7-carboxamide (CID 170063169) is 2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-fluoro-5-methyl-4H-1,3-benzodioxine-7-carboxamide.

What is the SMILES notation for 2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-fluoro-5-methyl-4H-1,3-benzodioxine-7-carboxamide?

The canonical SMILES for 2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-fluoro-5-methyl-4H-1,3-benzodioxine-7-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(C)c3c(c2F)OC(C2CCC(N(C)C)CC2)OC3)c(=O)[nH]1.

What is the InChIKey of 2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-fluoro-5-methyl-4H-1,3-benzodioxine-7-carboxamide?

The InChIKey is CHZFLVZNJICRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O4/c1-14-10-16(3)29-25(32)20(14)12-28-24(31)19-11-15(2)21-13-33-26(34-23(21)22(19)27)17-6-8-18(9-7-17)30(4)5/h10-11,17-18,26H,6-9,12-13H2,1-5H3,(H,28,31)(H,29,32).

What are the key properties of 2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-fluoro-5-methyl-4H-1,3-benzodioxine-7-carboxamide?

2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-fluoro-5-methyl-4H-1,3-benzodioxine-7-carboxamide has a molecular weight of 471.57 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-fluoro-5-methyl-4H-1,3-benzodioxine-7-carboxamide is sourced from PubChem (CID 170063169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).