4-[3-[2,6-dichloro-4-(4-methoxypiperidin-1-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid

C34H34Cl2FN3O6 — CID 170017521

About 4-[3-[2,6-dichloro-4-(4-methoxypiperidin-1-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid

4-[3-[2,6-dichloro-4-(4-methoxypiperidin-1-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid (PubChem CID 170017521) has the molecular formula C34H34Cl2FN3O6 and a molecular weight of 670.57 g/mol. Its IUPAC name is 4-[3-[2,6-dichloro-4-(4-methoxypiperidin-1-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[2,6-dichloro-4-(4-methoxypiperidin-1-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
• PubChem CID: 170017521
• Molecular Formula: C34H34Cl2FN3O6
• Molecular Weight: 670.57 g/mol
• Exact Mass: 669.18
• IUPAC Name: 4-[3-[2,6-dichloro-4-(4-methoxypiperidin-1-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
• SMILES: COC1CCN(c2cc(Cl)c(C(=O)N3COc4c(cccc4-c4cc(N5CC6CCC(C5)O6)c(C(=O)O)cc4F)C3)c(Cl)c2)CC1
• InChI: InChI=1S/C34H34Cl2FN3O6/c1-44-21-7-9-38(10-8-21)20-11-27(35)31(28(36)12-20)33(41)40-15-19-3-2-4-24(32(19)45-18-40)25-14-30(26(34(42)43)13-29(25)37)39-16-22-5-6-23(17-39)46-22/h2-4,11-14,21-23H,5-10,15-18H2,1H3,(H,42,43)
• InChIKey: PVOQLJXLYZYPQI-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 91.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.57
LogP ≤ 5	6.47
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-(4-methoxypiperidin-1-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid?

The IUPAC name of 4-[3-[2,6-dichloro-4-(4-methoxypiperidin-1-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid (CID 170017521) is 4-[3-[2,6-dichloro-4-(4-methoxypiperidin-1-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid.

What is the SMILES notation for 4-[3-[2,6-dichloro-4-(4-methoxypiperidin-1-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid?

The canonical SMILES for 4-[3-[2,6-dichloro-4-(4-methoxypiperidin-1-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid is COC1CCN(c2cc(Cl)c(C(=O)N3COc4c(cccc4-c4cc(N5CC6CCC(C5)O6)c(C(=O)O)cc4F)C3)c(Cl)c2)CC1.

What is the InChIKey of 4-[3-[2,6-dichloro-4-(4-methoxypiperidin-1-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid?

The InChIKey is PVOQLJXLYZYPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Cl2FN3O6/c1-44-21-7-9-38(10-8-21)20-11-27(35)31(28(36)12-20)33(41)40-15-19-3-2-4-24(32(19)45-18-40)25-14-30(26(34(42)43)13-29(25)37)39-16-22-5-6-23(17-39)46-22/h2-4,11-14,21-23H,5-10,15-18H2,1H3,(H,42,43).

What are the key properties of 4-[3-[2,6-dichloro-4-(4-methoxypiperidin-1-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid?

4-[3-[2,6-dichloro-4-(4-methoxypiperidin-1-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid has a molecular weight of 670.57 g/mol, XLogP of 6.47, 6 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-(4-methoxypiperidin-1-yl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid is sourced from PubChem (CID 170017521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).