4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-9-methyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylic acid

C23H20ClFN4O3 — CID 59484817

About 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-9-methyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylic acid

4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-9-methyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylic acid (PubChem CID 59484817) has the molecular formula C23H20ClFN4O3 and a molecular weight of 454.89 g/mol. Its IUPAC name is 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-9-methyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-9-methyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylic acid
• PubChem CID: 59484817
• Molecular Formula: C23H20ClFN4O3
• Molecular Weight: 454.89 g/mol
• Exact Mass: 454.12
• IUPAC Name: 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-9-methyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylic acid
• SMILES: CN1CCC(C(=O)O)=Cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc21
• InChI: InChI=1S/C23H20ClFN4O3/c1-29-8-7-15(23(30)31)10-18-21(26-13-27-22(18)29)28-17-5-6-20(19(24)11-17)32-12-14-3-2-4-16(25)9-14/h2-6,9-11,13H,7-8,12H2,1H3,(H,30,31)(H,26,27,28)
• InChIKey: LJQLZIMKFNNSBZ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.89
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-9-methyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylic acid?

The IUPAC name of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-9-methyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylic acid (CID 59484817) is 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-9-methyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylic acid.

What is the SMILES notation for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-9-methyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylic acid?

The canonical SMILES for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-9-methyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylic acid is CN1CCC(C(=O)O)=Cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc21.

What is the InChIKey of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-9-methyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylic acid?

The InChIKey is LJQLZIMKFNNSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O3/c1-29-8-7-15(23(30)31)10-18-21(26-13-27-22(18)29)28-17-5-6-20(19(24)11-17)32-12-14-3-2-4-16(25)9-14/h2-6,9-11,13H,7-8,12H2,1H3,(H,30,31)(H,26,27,28).

What are the key properties of 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-9-methyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylic acid?

4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-9-methyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylic acid has a molecular weight of 454.89 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-9-methyl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylic acid is sourced from PubChem (CID 59484817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).