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

C34H28Cl2FN3O6 — CID 170018475

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

4-[3-[2,6-dichloro-4-(2-methoxy-4-pyridinyl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid (PubChem CID 170018475) has the molecular formula C34H28Cl2FN3O6 and a molecular weight of 664.52 g/mol. Its IUPAC name is 4-[3-[2,6-dichloro-4-(2-methoxy-4-pyridinyl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[2,6-dichloro-4-(2-methoxy-4-pyridinyl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
• PubChem CID: 170018475
• Molecular Formula: C34H28Cl2FN3O6
• Molecular Weight: 664.52 g/mol
• Exact Mass: 663.13
• IUPAC Name: 4-[3-[2,6-dichloro-4-(2-methoxy-4-pyridinyl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
• SMILES: COc1cc(-c2cc(Cl)c(C(=O)N3COc4c(cccc4-c4cc(N5C6CCC5COC6)c(C(=O)O)cc4F)C3)c(Cl)c2)ccn1
• InChI: InChI=1S/C34H28Cl2FN3O6/c1-44-30-11-18(7-8-38-30)20-9-26(35)31(27(36)10-20)33(41)39-14-19-3-2-4-23(32(19)46-17-39)24-13-29(25(34(42)43)12-28(24)37)40-21-5-6-22(40)16-45-15-21/h2-4,7-13,21-22H,5-6,14-17H2,1H3,(H,42,43)
• InChIKey: PRNOGALCLSESGK-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 101.43 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	664.52
LogP ≤ 5	6.93
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-(2-methoxy-4-pyridinyl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid?

The IUPAC name of 4-[3-[2,6-dichloro-4-(2-methoxy-4-pyridinyl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid (CID 170018475) is 4-[3-[2,6-dichloro-4-(2-methoxy-4-pyridinyl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid.

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

The canonical SMILES for 4-[3-[2,6-dichloro-4-(2-methoxy-4-pyridinyl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid is COc1cc(-c2cc(Cl)c(C(=O)N3COc4c(cccc4-c4cc(N5C6CCC5COC6)c(C(=O)O)cc4F)C3)c(Cl)c2)ccn1.

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

The InChIKey is PRNOGALCLSESGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Cl2FN3O6/c1-44-30-11-18(7-8-38-30)20-9-26(35)31(27(36)10-20)33(41)39-14-19-3-2-4-23(32(19)46-17-39)24-13-29(25(34(42)43)12-28(24)37)40-21-5-6-22(40)16-45-15-21/h2-4,7-13,21-22H,5-6,14-17H2,1H3,(H,42,43).

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

4-[3-[2,6-dichloro-4-(2-methoxy-4-pyridinyl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid has a molecular weight of 664.52 g/mol, XLogP of 6.93, 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-(2-methoxy-4-pyridinyl)benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid is sourced from PubChem (CID 170018475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).