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

C25H27FN6O3 — CID 146463756

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

(1-propanoylazetidin-3-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate (PubChem CID 146463756) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is (1-propanoylazetidin-3-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate.

Molecular Properties

• Compound Name: (1-propanoylazetidin-3-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate
• PubChem CID: 146463756
• Molecular Formula: C25H27FN6O3
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.21
• IUPAC Name: (1-propanoylazetidin-3-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate
• SMILES: CCC(=O)N1CC(OC(=O)Nc2cc3cc(-c4cnc5c(c4C)NCCC5)c(F)c(N)c3cn2)C1
• InChI: InChI=1S/C25H27FN6O3/c1-3-21(33)32-11-15(12-32)35-25(34)31-20-8-14-7-16(22(26)23(27)18(14)10-30-20)17-9-29-19-5-4-6-28-24(19)13(17)2/h7-10,15,28H,3-6,11-12,27H2,1-2H3,(H,30,31,34)
• InChIKey: QNSAURGREXVDDF-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 122.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1-propanoylazetidin-3-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate (CID 146463756) is (1-propanoylazetidin-3-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate.

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

The canonical SMILES for (1-propanoylazetidin-3-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate is CCC(=O)N1CC(OC(=O)Nc2cc3cc(-c4cnc5c(c4C)NCCC5)c(F)c(N)c3cn2)C1.

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

The InChIKey is QNSAURGREXVDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-3-21(33)32-11-15(12-32)35-25(34)31-20-8-14-7-16(22(26)23(27)18(14)10-30-20)17-9-29-19-5-4-6-28-24(19)13(17)2/h7-10,15,28H,3-6,11-12,27H2,1-2H3,(H,30,31,34).

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

(1-propanoylazetidin-3-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate has a molecular weight of 478.53 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-propanoylazetidin-3-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate is sourced from PubChem (CID 146463756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).