5-[2-chloro-4-fluoro-6-(iodomethyl)anilino]-9-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2H-benzo[h][2,6]naphthyridin-1-one

C22H16ClF4IN4O2 — CID 89367220

About 5-[2-chloro-4-fluoro-6-(iodomethyl)anilino]-9-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2H-benzo[h][2,6]naphthyridin-1-one

5-[2-chloro-4-fluoro-6-(iodomethyl)anilino]-9-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2H-benzo[h][2,6]naphthyridin-1-one (PubChem CID 89367220) has the molecular formula C22H16ClF4IN4O2 and a molecular weight of 606.75 g/mol. Its IUPAC name is 5-[2-chloro-4-fluoro-6-(iodomethyl)anilino]-9-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2H-benzo[h][2,6]naphthyridin-1-one.

Molecular Properties

• Compound Name: 5-[2-chloro-4-fluoro-6-(iodomethyl)anilino]-9-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2H-benzo[h][2,6]naphthyridin-1-one
• PubChem CID: 89367220
• Molecular Formula: C22H16ClF4IN4O2
• Molecular Weight: 606.75 g/mol
• Exact Mass: 605.99
• IUPAC Name: 5-[2-chloro-4-fluoro-6-(iodomethyl)anilino]-9-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2H-benzo[h][2,6]naphthyridin-1-one
• SMILES: O=c1[nH]ccc2c(Nc3c(Cl)cc(F)cc3CI)nc3ccc(NCC(O)C(F)(F)F)cc3c12
• InChI: InChI=1S/C22H16ClF4IN4O2/c23-15-6-11(24)5-10(8-28)19(15)32-20-13-3-4-29-21(34)18(13)14-7-12(1-2-16(14)31-20)30-9-17(33)22(25,26)27/h1-7,17,30,33H,8-9H2,(H,29,34)(H,31,32)
• InChIKey: JNLRTMNANUSPNJ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 90.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.75
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-fluoro-6-(iodomethyl)anilino]-9-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2H-benzo[h][2,6]naphthyridin-1-one?

The IUPAC name of 5-[2-chloro-4-fluoro-6-(iodomethyl)anilino]-9-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2H-benzo[h][2,6]naphthyridin-1-one (CID 89367220) is 5-[2-chloro-4-fluoro-6-(iodomethyl)anilino]-9-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2H-benzo[h][2,6]naphthyridin-1-one.

What is the SMILES notation for 5-[2-chloro-4-fluoro-6-(iodomethyl)anilino]-9-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2H-benzo[h][2,6]naphthyridin-1-one?

The canonical SMILES for 5-[2-chloro-4-fluoro-6-(iodomethyl)anilino]-9-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2H-benzo[h][2,6]naphthyridin-1-one is O=c1[nH]ccc2c(Nc3c(Cl)cc(F)cc3CI)nc3ccc(NCC(O)C(F)(F)F)cc3c12.

What is the InChIKey of 5-[2-chloro-4-fluoro-6-(iodomethyl)anilino]-9-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2H-benzo[h][2,6]naphthyridin-1-one?

The InChIKey is JNLRTMNANUSPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF4IN4O2/c23-15-6-11(24)5-10(8-28)19(15)32-20-13-3-4-29-21(34)18(13)14-7-12(1-2-16(14)31-20)30-9-17(33)22(25,26)27/h1-7,17,30,33H,8-9H2,(H,29,34)(H,31,32).

What are the key properties of 5-[2-chloro-4-fluoro-6-(iodomethyl)anilino]-9-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2H-benzo[h][2,6]naphthyridin-1-one?

5-[2-chloro-4-fluoro-6-(iodomethyl)anilino]-9-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2H-benzo[h][2,6]naphthyridin-1-one has a molecular weight of 606.75 g/mol, XLogP of 5.88, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-4-fluoro-6-(iodomethyl)anilino]-9-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-2H-benzo[h][2,6]naphthyridin-1-one is sourced from PubChem (CID 89367220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).