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

C28H22Cl2F2N2O5 — CID 168975682

About 4-[3-(2,6-dichloro-4-fluorobenzoyl)-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-fluorobenzoyl)-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 168975682) has the molecular formula C28H22Cl2F2N2O5 and a molecular weight of 575.40 g/mol. Its IUPAC name is 4-[3-(2,6-dichloro-4-fluorobenzoyl)-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-fluorobenzoyl)-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: 168975682
• Molecular Formula: C28H22Cl2F2N2O5
• Molecular Weight: 575.40 g/mol
• Exact Mass: 574.09
• IUPAC Name: 4-[3-(2,6-dichloro-4-fluorobenzoyl)-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(F)cc2Cl)C3)cc1N1C2CCC1COC2
• InChI: InChI=1S/C28H22Cl2F2N2O5/c29-21-6-15(31)7-22(30)25(21)27(35)33-10-14-2-1-3-18(26(14)39-13-33)19-9-24(20(28(36)37)8-23(19)32)34-16-4-5-17(34)12-38-11-16/h1-3,6-9,16-17H,4-5,10-13H2,(H,36,37)
• InChIKey: FKGBTVSJAIKNDD-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.40
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dichloro-4-fluorobenzoyl)-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-fluorobenzoyl)-2,4-dihydro-1,3-benzoxazin-8-yl]-5-fluoro-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzoic acid (CID 168975682) is 4-[3-(2,6-dichloro-4-fluorobenzoyl)-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-fluorobenzoyl)-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-fluorobenzoyl)-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(F)cc2Cl)C3)cc1N1C2CCC1COC2.

What is the InChIKey of 4-[3-(2,6-dichloro-4-fluorobenzoyl)-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 FKGBTVSJAIKNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2F2N2O5/c29-21-6-15(31)7-22(30)25(21)27(35)33-10-14-2-1-3-18(26(14)39-13-33)19-9-24(20(28(36)37)8-23(19)32)34-16-4-5-17(34)12-38-11-16/h1-3,6-9,16-17H,4-5,10-13H2,(H,36,37).

What are the key properties of 4-[3-(2,6-dichloro-4-fluorobenzoyl)-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-fluorobenzoyl)-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 575.40 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2,6-dichloro-4-fluorobenzoyl)-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 168975682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).