ethane;N-(4-fluoro-3-methoxyphenyl)-N-methyl-3,4-dihydro-2H-chromen-7-amine;3-(methylamino)pyridine-4-carboxylic acid

C26H32FN3O4 — CID 144987075

About ethane;N-(4-fluoro-3-methoxyphenyl)-N-methyl-3,4-dihydro-2H-chromen-7-amine;3-(methylamino)pyridine-4-carboxylic acid

ethane;N-(4-fluoro-3-methoxyphenyl)-N-methyl-3,4-dihydro-2H-chromen-7-amine;3-(methylamino)pyridine-4-carboxylic acid (PubChem CID 144987075) has the molecular formula C26H32FN3O4 and a molecular weight of 469.56 g/mol. Its IUPAC name is ethane;N-(4-fluoro-3-methoxyphenyl)-N-methyl-3,4-dihydro-2H-chromen-7-amine;3-(methylamino)pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: ethane;N-(4-fluoro-3-methoxyphenyl)-N-methyl-3,4-dihydro-2H-chromen-7-amine;3-(methylamino)pyridine-4-carboxylic acid
• PubChem CID: 144987075
• Molecular Formula: C26H32FN3O4
• Molecular Weight: 469.56 g/mol
• Exact Mass: 469.24
• IUPAC Name: ethane;N-(4-fluoro-3-methoxyphenyl)-N-methyl-3,4-dihydro-2H-chromen-7-amine;3-(methylamino)pyridine-4-carboxylic acid
• SMILES: CC.CNc1cnccc1C(=O)O.COc1cc(N(C)c2ccc3c(c2)OCCC3)ccc1F
• InChI: InChI=1S/C17H18FNO2.C7H8N2O2.C2H6/c1-19(14-7-8-15(18)17(11-14)20-2)13-6-5-12-4-3-9-21-16(12)10-13;1-8-6-4-9-3-2-5(6)7(10)11;1-2/h5-8,10-11H,3-4,9H2,1-2H3;2-4,8H,1H3,(H,10,11);1-2H3
• InChIKey: QUFUEBNFDCLUDU-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.56
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethane;N-(4-fluoro-3-methoxyphenyl)-N-methyl-3,4-dihydro-2H-chromen-7-amine;3-(methylamino)pyridine-4-carboxylic acid?

The IUPAC name of ethane;N-(4-fluoro-3-methoxyphenyl)-N-methyl-3,4-dihydro-2H-chromen-7-amine;3-(methylamino)pyridine-4-carboxylic acid (CID 144987075) is ethane;N-(4-fluoro-3-methoxyphenyl)-N-methyl-3,4-dihydro-2H-chromen-7-amine;3-(methylamino)pyridine-4-carboxylic acid.

What is the SMILES notation for ethane;N-(4-fluoro-3-methoxyphenyl)-N-methyl-3,4-dihydro-2H-chromen-7-amine;3-(methylamino)pyridine-4-carboxylic acid?

The canonical SMILES for ethane;N-(4-fluoro-3-methoxyphenyl)-N-methyl-3,4-dihydro-2H-chromen-7-amine;3-(methylamino)pyridine-4-carboxylic acid is CC.CNc1cnccc1C(=O)O.COc1cc(N(C)c2ccc3c(c2)OCCC3)ccc1F.

What is the InChIKey of ethane;N-(4-fluoro-3-methoxyphenyl)-N-methyl-3,4-dihydro-2H-chromen-7-amine;3-(methylamino)pyridine-4-carboxylic acid?

The InChIKey is QUFUEBNFDCLUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2.C7H8N2O2.C2H6/c1-19(14-7-8-15(18)17(11-14)20-2)13-6-5-12-4-3-9-21-16(12)10-13;1-8-6-4-9-3-2-5(6)7(10)11;1-2/h5-8,10-11H,3-4,9H2,1-2H3;2-4,8H,1H3,(H,10,11);1-2H3.

What are the key properties of ethane;N-(4-fluoro-3-methoxyphenyl)-N-methyl-3,4-dihydro-2H-chromen-7-amine;3-(methylamino)pyridine-4-carboxylic acid?

ethane;N-(4-fluoro-3-methoxyphenyl)-N-methyl-3,4-dihydro-2H-chromen-7-amine;3-(methylamino)pyridine-4-carboxylic acid has a molecular weight of 469.56 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-(4-fluoro-3-methoxyphenyl)-N-methyl-3,4-dihydro-2H-chromen-7-amine;3-(methylamino)pyridine-4-carboxylic acid is sourced from PubChem (CID 144987075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).