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

C34H29Cl2FN6O5 — CID 170014386

About 4-[3-[4-[5-amino-4-(methyldiazenyl)-3-pyridinyl]-2,6-dichlorobenzoyl]-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-[4-[5-amino-4-(methyldiazenyl)-3-pyridinyl]-2,6-dichlorobenzoyl]-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 170014386) has the molecular formula C34H29Cl2FN6O5 and a molecular weight of 691.55 g/mol. Its IUPAC name is 4-[3-[4-[5-amino-4-(methyldiazenyl)-3-pyridinyl]-2,6-dichlorobenzoyl]-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-[4-[5-amino-4-(methyldiazenyl)-3-pyridinyl]-2,6-dichlorobenzoyl]-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: 170014386
• Molecular Formula: C34H29Cl2FN6O5
• Molecular Weight: 691.55 g/mol
• Exact Mass: 690.16
• IUPAC Name: 4-[3-[4-[5-amino-4-(methyldiazenyl)-3-pyridinyl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid
• SMILES: C/N=N/c1c(N)cncc1-c1cc(Cl)c(C(=O)N2COc3c(cccc3-c3cc(N4C5CCC4COC5)c(C(=O)O)cc3F)C2)c(Cl)c1
• InChI: InChI=1S/C34H29Cl2FN6O5/c1-39-41-31-24(11-40-12-28(31)38)18-7-25(35)30(26(36)8-18)33(44)42-13-17-3-2-4-21(32(17)48-16-42)22-10-29(23(34(45)46)9-27(22)37)43-19-5-6-20(43)15-47-14-19/h2-4,7-12,19-20H,5-6,13-16,38H2,1H3,(H,45,46)/b41-39+
• InChIKey: RNYYNPAAAXGOQN-OHYVAXEESA-N
• XLogP: 7.22
• TPSA: 142.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.55
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[5-amino-4-(methyldiazenyl)-3-pyridinyl]-2,6-dichlorobenzoyl]-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-[4-[5-amino-4-(methyldiazenyl)-3-pyridinyl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid (CID 170014386) is 4-[3-[4-[5-amino-4-(methyldiazenyl)-3-pyridinyl]-2,6-dichlorobenzoyl]-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-[4-[5-amino-4-(methyldiazenyl)-3-pyridinyl]-2,6-dichlorobenzoyl]-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-[4-[5-amino-4-(methyldiazenyl)-3-pyridinyl]-2,6-dichlorobenzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid is C/N=N/c1c(N)cncc1-c1cc(Cl)c(C(=O)N2COc3c(cccc3-c3cc(N4C5CCC4COC5)c(C(=O)O)cc3F)C2)c(Cl)c1.

What is the InChIKey of 4-[3-[4-[5-amino-4-(methyldiazenyl)-3-pyridinyl]-2,6-dichlorobenzoyl]-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 RNYYNPAAAXGOQN-OHYVAXEESA-N. The full InChI is InChI=1S/C34H29Cl2FN6O5/c1-39-41-31-24(11-40-12-28(31)38)18-7-25(35)30(26(36)8-18)33(44)42-13-17-3-2-4-21(32(17)48-16-42)22-10-29(23(34(45)46)9-27(22)37)43-19-5-6-20(43)15-47-14-19/h2-4,7-12,19-20H,5-6,13-16,38H2,1H3,(H,45,46)/b41-39+.

What are the key properties of 4-[3-[4-[5-amino-4-(methyldiazenyl)-3-pyridinyl]-2,6-dichlorobenzoyl]-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-[4-[5-amino-4-(methyldiazenyl)-3-pyridinyl]-2,6-dichlorobenzoyl]-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 691.55 g/mol, XLogP of 7.22, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[5-amino-4-(methyldiazenyl)-3-pyridinyl]-2,6-dichlorobenzoyl]-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 170014386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).