tert-butyl 6-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate

C27H26Cl2F2N2O3 — CID 141365583

About tert-butyl 6-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 141365583) has the molecular formula C27H26Cl2F2N2O3 and a molecular weight of 535.42 g/mol. Its IUPAC name is tert-butyl 6-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 141365583
• Molecular Formula: C27H26Cl2F2N2O3
• Molecular Weight: 535.42 g/mol
• Exact Mass: 534.13
• IUPAC Name: tert-butyl 6-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: C[C@@H](Oc1cncc(-c2cc(F)c3c(c2)CCN(C(=O)OC(C)(C)C)C3)c1)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C27H26Cl2F2N2O3/c1-15(24-21(28)5-6-22(30)25(24)29)35-19-10-18(12-32-13-19)17-9-16-7-8-33(14-20(16)23(31)11-17)26(34)36-27(2,3)4/h5-6,9-13,15H,7-8,14H2,1-4H3/t15-/m1/s1
• InChIKey: UOTDCFBSKYFXMX-OAHLLOKOSA-N
• XLogP: 7.77
• TPSA: 51.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.42
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 6-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 141365583) is tert-butyl 6-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 6-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is C[C@@H](Oc1cncc(-c2cc(F)c3c(c2)CCN(C(=O)OC(C)(C)C)C3)c1)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of tert-butyl 6-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is UOTDCFBSKYFXMX-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H26Cl2F2N2O3/c1-15(24-21(28)5-6-22(30)25(24)29)35-19-10-18(12-32-13-19)17-9-16-7-8-33(14-20(16)23(31)11-17)26(34)36-27(2,3)4/h5-6,9-13,15H,7-8,14H2,1-4H3/t15-/m1/s1.

What are the key properties of tert-butyl 6-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 6-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 535.42 g/mol, XLogP of 7.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 141365583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).