4-[3-[2,6-dichloro-4-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)benzoic acid

C35H34Cl2F4N4O5 — CID 170018004

About 4-[3-[2,6-dichloro-4-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)benzoic acid

4-[3-[2,6-dichloro-4-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)benzoic acid (PubChem CID 170018004) has the molecular formula C35H34Cl2F4N4O5 and a molecular weight of 737.58 g/mol. Its IUPAC name is 4-[3-[2,6-dichloro-4-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[2,6-dichloro-4-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)benzoic acid
• PubChem CID: 170018004
• Molecular Formula: C35H34Cl2F4N4O5
• Molecular Weight: 737.58 g/mol
• Exact Mass: 736.18
• IUPAC Name: 4-[3-[2,6-dichloro-4-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)benzoic acid
• SMILES: CN1CCN(c2cc(Cl)c(C(=O)N3COc4c(cccc4-c4cc(N5CC6CCCC5CO6)c(C(=O)O)cc4F)C3)c(Cl)c2)CC1C(F)(F)F
• InChI: InChI=1S/C35H34Cl2F4N4O5/c1-42-8-9-43(16-30(42)35(39,40)41)21-10-26(36)31(27(37)11-21)33(46)44-14-19-4-2-7-23(32(19)50-18-44)24-13-29(25(34(47)48)12-28(24)38)45-15-22-6-3-5-20(45)17-49-22/h2,4,7,10-13,20,22,30H,3,5-6,8-9,14-18H2,1H3,(H,47,48)
• InChIKey: WSRXHGGSBDNHKY-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 85.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.58
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-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)benzoic acid?

The IUPAC name of 4-[3-[2,6-dichloro-4-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)benzoic acid (CID 170018004) is 4-[3-[2,6-dichloro-4-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)benzoic acid.

What is the SMILES notation for 4-[3-[2,6-dichloro-4-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)benzoic acid?

The canonical SMILES for 4-[3-[2,6-dichloro-4-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)benzoic acid is CN1CCN(c2cc(Cl)c(C(=O)N3COc4c(cccc4-c4cc(N5CC6CCCC5CO6)c(C(=O)O)cc4F)C3)c(Cl)c2)CC1C(F)(F)F.

What is the InChIKey of 4-[3-[2,6-dichloro-4-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)benzoic acid?

The InChIKey is WSRXHGGSBDNHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34Cl2F4N4O5/c1-42-8-9-43(16-30(42)35(39,40)41)21-10-26(36)31(27(37)11-21)33(46)44-14-19-4-2-7-23(32(19)50-18-44)24-13-29(25(34(47)48)12-28(24)38)45-15-22-6-3-5-20(45)17-49-22/h2,4,7,10-13,20,22,30H,3,5-6,8-9,14-18H2,1H3,(H,47,48).

What are the key properties of 4-[3-[2,6-dichloro-4-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)benzoic acid?

4-[3-[2,6-dichloro-4-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)benzoic acid has a molecular weight of 737.58 g/mol, XLogP of 6.93, 5 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-methyl-3-(trifluoromethyl)piperazin-1-yl]benzoyl]-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)benzoic acid is sourced from PubChem (CID 170018004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).