4-[3-[2,6-dichloro-4-[1-(2-methoxyethyl)piperidin-4-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid

C34H36Cl2FN3O6 — CID 168975594

About 4-[3-[2,6-dichloro-4-[1-(2-methoxyethyl)piperidin-4-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid

4-[3-[2,6-dichloro-4-[1-(2-methoxyethyl)piperidin-4-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid (PubChem CID 168975594) has the molecular formula C34H36Cl2FN3O6 and a molecular weight of 672.58 g/mol. Its IUPAC name is 4-[3-[2,6-dichloro-4-[1-(2-methoxyethyl)piperidin-4-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[2,6-dichloro-4-[1-(2-methoxyethyl)piperidin-4-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid
• PubChem CID: 168975594
• Molecular Formula: C34H36Cl2FN3O6
• Molecular Weight: 672.58 g/mol
• Exact Mass: 671.20
• IUPAC Name: 4-[3-[2,6-dichloro-4-[1-(2-methoxyethyl)piperidin-4-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid
• SMILES: COCCN1CCC(c2cc(Cl)c(C(=O)N3COc4c(cccc4-c4cc(N5CCOCC5)c(C(=O)O)cc4F)C3)c(Cl)c2)CC1
• InChI: InChI=1S/C34H36Cl2FN3O6/c1-44-12-9-38-7-5-21(6-8-38)23-15-27(35)31(28(36)16-23)33(41)40-19-22-3-2-4-24(32(22)46-20-40)25-18-30(39-10-13-45-14-11-39)26(34(42)43)17-29(25)37/h2-4,15-18,21H,5-14,19-20H2,1H3,(H,42,43)
• InChIKey: RKOJBZZCPYUHRW-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 91.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.58
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,6-dichloro-4-[1-(2-methoxyethyl)piperidin-4-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid?

The IUPAC name of 4-[3-[2,6-dichloro-4-[1-(2-methoxyethyl)piperidin-4-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid (CID 168975594) is 4-[3-[2,6-dichloro-4-[1-(2-methoxyethyl)piperidin-4-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid.

What is the SMILES notation for 4-[3-[2,6-dichloro-4-[1-(2-methoxyethyl)piperidin-4-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid?

The canonical SMILES for 4-[3-[2,6-dichloro-4-[1-(2-methoxyethyl)piperidin-4-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid is COCCN1CCC(c2cc(Cl)c(C(=O)N3COc4c(cccc4-c4cc(N5CCOCC5)c(C(=O)O)cc4F)C3)c(Cl)c2)CC1.

What is the InChIKey of 4-[3-[2,6-dichloro-4-[1-(2-methoxyethyl)piperidin-4-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid?

The InChIKey is RKOJBZZCPYUHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl2FN3O6/c1-44-12-9-38-7-5-21(6-8-38)23-15-27(35)31(28(36)16-23)33(41)40-19-22-3-2-4-24(32(22)46-20-40)25-18-30(39-10-13-45-14-11-39)26(34(42)43)17-29(25)37/h2-4,15-18,21H,5-14,19-20H2,1H3,(H,42,43).

What are the key properties of 4-[3-[2,6-dichloro-4-[1-(2-methoxyethyl)piperidin-4-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid?

4-[3-[2,6-dichloro-4-[1-(2-methoxyethyl)piperidin-4-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid has a molecular weight of 672.58 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2,6-dichloro-4-[1-(2-methoxyethyl)piperidin-4-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 168975594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).