5-[[(2S,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4λ3-ioda-5-oxatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-9-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C24H16F3IN4O3 — CID 145169419

About 5-[[(2S,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4λ3-ioda-5-oxatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-9-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

5-[[(2S,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4λ3-ioda-5-oxatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-9-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 145169419) has the molecular formula C24H16F3IN4O3 and a molecular weight of 592.32 g/mol. Its IUPAC name is 5-[[(2S,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4λ3-ioda-5-oxatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-9-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

• Compound Name: 5-[[(2S,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4λ3-ioda-5-oxatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-9-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
• PubChem CID: 145169419
• Molecular Formula: C24H16F3IN4O3
• Molecular Weight: 592.32 g/mol
• Exact Mass: 592.02
• IUPAC Name: 5-[[(2S,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4λ3-ioda-5-oxatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-9-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
• SMILES: O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](c5nc6ccc(C(F)(F)F)cc6[nH]5)I3O4)ccnc2N1
• InChI: InChI=1S/C24H16F3IN4O3/c25-24(26,27)11-1-4-15-16(9-11)31-23(30-15)21-20-14-10-12(2-5-18(14)35-28(20)21)34-17-7-8-29-22-13(17)3-6-19(33)32-22/h1-2,4-5,7-10,20-21H,3,6H2,(H,30,31)(H,29,32,33)/t20-,21+/m0/s1
• InChIKey: WKFOBXBGBHZBMY-LEWJYISDSA-N
• XLogP: 6.26
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.32
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4λ3-ioda-5-oxatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-9-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The IUPAC name of 5-[[(2S,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4λ3-ioda-5-oxatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-9-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 145169419) is 5-[[(2S,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4λ3-ioda-5-oxatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-9-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

What is the SMILES notation for 5-[[(2S,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4λ3-ioda-5-oxatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-9-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The canonical SMILES for 5-[[(2S,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4λ3-ioda-5-oxatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-9-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@H](c5nc6ccc(C(F)(F)F)cc6[nH]5)I3O4)ccnc2N1.

What is the InChIKey of 5-[[(2S,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4λ3-ioda-5-oxatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-9-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The InChIKey is WKFOBXBGBHZBMY-LEWJYISDSA-N. The full InChI is InChI=1S/C24H16F3IN4O3/c25-24(26,27)11-1-4-15-16(9-11)31-23(30-15)21-20-14-10-12(2-5-18(14)35-28(20)21)34-17-7-8-29-22-13(17)3-6-19(33)32-22/h1-2,4-5,7-10,20-21H,3,6H2,(H,30,31)(H,29,32,33)/t20-,21+/m0/s1.

What are the key properties of 5-[[(2S,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4λ3-ioda-5-oxatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-9-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

5-[[(2S,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4λ3-ioda-5-oxatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-9-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 592.32 g/mol, XLogP of 6.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S,3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4λ3-ioda-5-oxatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-9-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 145169419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).