tert-butyl 7-[8-chloro-7-fluoro-3-(methylcarbamoylamino)isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C25H27ClFN5O3 — CID 146464241

About tert-butyl 7-[8-chloro-7-fluoro-3-(methylcarbamoylamino)isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

tert-butyl 7-[8-chloro-7-fluoro-3-(methylcarbamoylamino)isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 146464241) has the molecular formula C25H27ClFN5O3 and a molecular weight of 499.97 g/mol. Its IUPAC name is tert-butyl 7-[8-chloro-7-fluoro-3-(methylcarbamoylamino)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-(methylcarbamoylamino)isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• PubChem CID: 146464241
• Molecular Formula: C25H27ClFN5O3
• Molecular Weight: 499.97 g/mol
• Exact Mass: 499.18
• IUPAC Name: tert-butyl 7-[8-chloro-7-fluoro-3-(methylcarbamoylamino)isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• SMILES: CNC(=O)Nc1cc2cc(-c3cnc4c(c3C)N(C(=O)OC(C)(C)C)CCC4)c(F)c(Cl)c2cn1
• InChI: InChI=1S/C25H27ClFN5O3/c1-13-16(11-29-18-7-6-8-32(22(13)18)24(34)35-25(2,3)4)15-9-14-10-19(31-23(33)28-5)30-12-17(14)20(26)21(15)27/h9-12H,6-8H2,1-5H3,(H2,28,30,31,33)
• InChIKey: HDUKMCNGJYNHHJ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.97
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[8-chloro-7-fluoro-3-(methylcarbamoylamino)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-(methylcarbamoylamino)isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 146464241) is tert-butyl 7-[8-chloro-7-fluoro-3-(methylcarbamoylamino)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-(methylcarbamoylamino)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-(methylcarbamoylamino)isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CNC(=O)Nc1cc2cc(-c3cnc4c(c3C)N(C(=O)OC(C)(C)C)CCC4)c(F)c(Cl)c2cn1.

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

The InChIKey is HDUKMCNGJYNHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O3/c1-13-16(11-29-18-7-6-8-32(22(13)18)24(34)35-25(2,3)4)15-9-14-10-19(31-23(33)28-5)30-12-17(14)20(26)21(15)27/h9-12H,6-8H2,1-5H3,(H2,28,30,31,33).

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

tert-butyl 7-[8-chloro-7-fluoro-3-(methylcarbamoylamino)isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 499.97 g/mol, XLogP of 5.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[8-chloro-7-fluoro-3-(methylcarbamoylamino)isoquinolin-6-yl]-8-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 146464241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).