1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-(1-methyl-5-oxopyrrolidin-3-yl)urea

C24H26FN7O2 — CID 146465008

About 1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-(1-methyl-5-oxopyrrolidin-3-yl)urea

1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-(1-methyl-5-oxopyrrolidin-3-yl)urea (PubChem CID 146465008) has the molecular formula C24H26FN7O2 and a molecular weight of 463.52 g/mol. Its IUPAC name is 1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-(1-methyl-5-oxopyrrolidin-3-yl)urea.

Molecular Properties

• Compound Name: 1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-(1-methyl-5-oxopyrrolidin-3-yl)urea
• PubChem CID: 146465008
• Molecular Formula: C24H26FN7O2
• Molecular Weight: 463.52 g/mol
• Exact Mass: 463.21
• IUPAC Name: 1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-(1-methyl-5-oxopyrrolidin-3-yl)urea
• SMILES: Cc1c(-c2cc3cc(NC(=O)NC4CC(=O)N(C)C4)ncc3c(N)c2F)cnc2c1NCCC2
• InChI: InChI=1S/C24H26FN7O2/c1-12-16(9-28-18-4-3-5-27-23(12)18)15-6-13-7-19(29-10-17(13)22(26)21(15)25)31-24(34)30-14-8-20(33)32(2)11-14/h6-7,9-10,14,27H,3-5,8,11,26H2,1-2H3,(H2,29,30,31,34)
• InChIKey: GIOCSNAXIKXDNK-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 125.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.52
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-(1-methyl-5-oxopyrrolidin-3-yl)urea?

The IUPAC name of 1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-(1-methyl-5-oxopyrrolidin-3-yl)urea (CID 146465008) is 1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-(1-methyl-5-oxopyrrolidin-3-yl)urea.

What is the SMILES notation for 1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-(1-methyl-5-oxopyrrolidin-3-yl)urea?

The canonical SMILES for 1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-(1-methyl-5-oxopyrrolidin-3-yl)urea is Cc1c(-c2cc3cc(NC(=O)NC4CC(=O)N(C)C4)ncc3c(N)c2F)cnc2c1NCCC2.

What is the InChIKey of 1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-(1-methyl-5-oxopyrrolidin-3-yl)urea?

The InChIKey is GIOCSNAXIKXDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O2/c1-12-16(9-28-18-4-3-5-27-23(12)18)15-6-13-7-19(29-10-17(13)22(26)21(15)25)31-24(34)30-14-8-20(33)32(2)11-14/h6-7,9-10,14,27H,3-5,8,11,26H2,1-2H3,(H2,29,30,31,34).

What are the key properties of 1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-(1-methyl-5-oxopyrrolidin-3-yl)urea?

1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-(1-methyl-5-oxopyrrolidin-3-yl)urea has a molecular weight of 463.52 g/mol, XLogP of 3.04, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]-3-(1-methyl-5-oxopyrrolidin-3-yl)urea is sourced from PubChem (CID 146465008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).