tert-butyl 5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate

C28H27ClF3N5O5 — CID 156770428

About tert-butyl 5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 156770428) has the molecular formula C28H27ClF3N5O5 and a molecular weight of 606.00 g/mol. Its IUPAC name is tert-butyl 5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 156770428
• Molecular Formula: C28H27ClF3N5O5
• Molecular Weight: 606.00 g/mol
• Exact Mass: 605.17
• IUPAC Name: tert-butyl 5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: Cn1nnc(COc2c(F)cc(Cl)c3c2C(CN2C(=O)c4ccccc4C2=O)N(C(=O)OC(C)(C)C)CC3)c1C(F)F
• InChI: InChI=1S/C28H27ClF3N5O5/c1-28(2,3)42-27(40)36-10-9-16-17(29)11-18(30)23(41-13-19-22(24(31)32)35(4)34-33-19)21(16)20(36)12-37-25(38)14-7-5-6-8-15(14)26(37)39/h5-8,11,20,24H,9-10,12-13H2,1-4H3
• InChIKey: TWIXGJZWHKFXRO-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 106.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.00
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 156770428) is tert-butyl 5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cn1nnc(COc2c(F)cc(Cl)c3c2C(CN2C(=O)c4ccccc4C2=O)N(C(=O)OC(C)(C)C)CC3)c1C(F)F.

What is the InChIKey of tert-butyl 5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is TWIXGJZWHKFXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N5O5/c1-28(2,3)42-27(40)36-10-9-16-17(29)11-18(30)23(41-13-19-22(24(31)32)35(4)34-33-19)21(16)20(36)12-37-25(38)14-7-5-6-8-15(14)26(37)39/h5-8,11,20,24H,9-10,12-13H2,1-4H3.

What are the key properties of tert-butyl 5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 606.00 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 156770428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).