2-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]isoindole-1,3-dione

C30H23ClFN5O3 — CID 154623282

About 2-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]isoindole-1,3-dione

2-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]isoindole-1,3-dione (PubChem CID 154623282) has the molecular formula C30H23ClFN5O3 and a molecular weight of 556.00 g/mol. Its IUPAC name is 2-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]isoindole-1,3-dione
• PubChem CID: 154623282
• Molecular Formula: C30H23ClFN5O3
• Molecular Weight: 556.00 g/mol
• Exact Mass: 555.15
• IUPAC Name: 2-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]isoindole-1,3-dione
• SMILES: Cc1cc(-c2ncnn2C)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](C)N3C(=O)c4ccccc4C3=O)c2n1
• InChI: InChI=1S/C30H23ClFN5O3/c1-16-11-23(28-33-15-34-36(28)3)19-9-6-10-26(27(19)35-16)40-14-24-22(12-18(32)13-25(24)31)17(2)37-29(38)20-7-4-5-8-21(20)30(37)39/h4-13,15,17H,14H2,1-3H3/t17-/m0/s1
• InChIKey: SGQSUNTWWFWAKT-KRWDZBQOSA-N
• XLogP: 6.07
• TPSA: 90.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.00
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]isoindole-1,3-dione (CID 154623282) is 2-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]isoindole-1,3-dione is Cc1cc(-c2ncnn2C)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](C)N3C(=O)c4ccccc4C3=O)c2n1.

What is the InChIKey of 2-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]isoindole-1,3-dione?

The InChIKey is SGQSUNTWWFWAKT-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H23ClFN5O3/c1-16-11-23(28-33-15-34-36(28)3)19-9-6-10-26(27(19)35-16)40-14-24-22(12-18(32)13-25(24)31)17(2)37-29(38)20-7-4-5-8-21(20)30(37)39/h4-13,15,17H,14H2,1-3H3/t17-/m0/s1.

What are the key properties of 2-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]isoindole-1,3-dione?

2-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]isoindole-1,3-dione has a molecular weight of 556.00 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 154623282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).