4-[3-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-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

C35H35Cl2FN4O6 — CID 170014506

About 4-[3-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-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-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-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 170014506) has the molecular formula C35H35Cl2FN4O6 and a molecular weight of 697.59 g/mol. Its IUPAC name is 4-[3-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-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-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-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: 170014506
• Molecular Formula: C35H35Cl2FN4O6
• Molecular Weight: 697.59 g/mol
• Exact Mass: 696.19
• IUPAC Name: 4-[3-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-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: O=C(O)c1cc(F)c(-c2cccc3c2OCN(C(=O)c2c(Cl)cc(N4CCN5CCOCC5C4)cc2Cl)C3)cc1N1C2CCC1COC2
• InChI: InChI=1S/C35H35Cl2FN4O6/c36-28-10-23(40-7-6-39-8-9-46-18-24(39)15-40)11-29(37)32(28)34(43)41-14-20-2-1-3-25(33(20)48-19-41)26-13-31(27(35(44)45)12-30(26)38)42-21-4-5-22(42)17-47-16-21/h1-3,10-13,21-22,24H,4-9,14-19H2,(H,44,45)
• InChIKey: NLSZBABSWODCPH-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 95.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.59
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-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-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-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 170014506) is 4-[3-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-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-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-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-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-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 O=C(O)c1cc(F)c(-c2cccc3c2OCN(C(=O)c2c(Cl)cc(N4CCN5CCOCC5C4)cc2Cl)C3)cc1N1C2CCC1COC2.

What is the InChIKey of 4-[3-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-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 NLSZBABSWODCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35Cl2FN4O6/c36-28-10-23(40-7-6-39-8-9-46-18-24(39)15-40)11-29(37)32(28)34(43)41-14-20-2-1-3-25(33(20)48-19-41)26-13-31(27(35(44)45)12-30(26)38)42-21-4-5-22(42)17-47-16-21/h1-3,10-13,21-22,24H,4-9,14-19H2,(H,44,45).

What are the key properties of 4-[3-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-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-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-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 697.59 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-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 170014506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).