tert-butyl 7-[8-chloro-7-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C35H41ClFN5O6 — CID 146463610

About tert-butyl 7-[8-chloro-7-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

tert-butyl 7-[8-chloro-7-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 146463610) has the molecular formula C35H41ClFN5O6 and a molecular weight of 682.19 g/mol. Its IUPAC name is tert-butyl 7-[8-chloro-7-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[8-chloro-7-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• PubChem CID: 146463610
• Molecular Formula: C35H41ClFN5O6
• Molecular Weight: 682.19 g/mol
• Exact Mass: 681.27
• IUPAC Name: tert-butyl 7-[8-chloro-7-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• SMILES: Cc1c(-c2cc3cc(NC(=O)OC4CC5(C4)CN(C(=O)OC(C)(C)C)C5)ncc3c(Cl)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCC2
• InChI: InChI=1S/C35H41ClFN5O6/c1-19-23(15-38-25-9-8-10-42(29(19)25)32(45)48-34(5,6)7)22-11-20-12-26(39-16-24(20)27(36)28(22)37)40-30(43)46-21-13-35(14-21)17-41(18-35)31(44)47-33(2,3)4/h11-12,15-16,21H,8-10,13-14,17-18H2,1-7H3,(H,39,40,43)
• InChIKey: BVAFYRRVJYETES-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 123.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.19
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[8-chloro-7-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The IUPAC name of tert-butyl 7-[8-chloro-7-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 146463610) is tert-butyl 7-[8-chloro-7-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[8-chloro-7-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[8-chloro-7-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is Cc1c(-c2cc3cc(NC(=O)OC4CC5(C4)CN(C(=O)OC(C)(C)C)C5)ncc3c(Cl)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCC2.

What is the InChIKey of tert-butyl 7-[8-chloro-7-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The InChIKey is BVAFYRRVJYETES-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClFN5O6/c1-19-23(15-38-25-9-8-10-42(29(19)25)32(45)48-34(5,6)7)22-11-20-12-26(39-16-24(20)27(36)28(22)37)40-30(43)46-21-13-35(14-21)17-41(18-35)31(44)47-33(2,3)4/h11-12,15-16,21H,8-10,13-14,17-18H2,1-7H3,(H,39,40,43).

What are the key properties of tert-butyl 7-[8-chloro-7-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

tert-butyl 7-[8-chloro-7-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 682.19 g/mol, XLogP of 8.03, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[8-chloro-7-fluoro-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 146463610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).