oxan-4-yl N-[8-amino-7-fluoro-6-(4-methyl-1a,2,3,7b-tetrahydro-1H-cyclopropa[c][1,5]naphthyridin-5-yl)isoquinolin-3-yl]carbamate

C25H26FN5O3 — CID 146465120

About oxan-4-yl N-[8-amino-7-fluoro-6-(4-methyl-1a,2,3,7b-tetrahydro-1H-cyclopropa[c][1,5]naphthyridin-5-yl)isoquinolin-3-yl]carbamate

oxan-4-yl N-[8-amino-7-fluoro-6-(4-methyl-1a,2,3,7b-tetrahydro-1H-cyclopropa[c][1,5]naphthyridin-5-yl)isoquinolin-3-yl]carbamate (PubChem CID 146465120) has the molecular formula C25H26FN5O3 and a molecular weight of 463.51 g/mol. Its IUPAC name is oxan-4-yl N-[8-amino-7-fluoro-6-(4-methyl-1a,2,3,7b-tetrahydro-1H-cyclopropa[c][1,5]naphthyridin-5-yl)isoquinolin-3-yl]carbamate.

Molecular Properties

• Compound Name: oxan-4-yl N-[8-amino-7-fluoro-6-(4-methyl-1a,2,3,7b-tetrahydro-1H-cyclopropa[c][1,5]naphthyridin-5-yl)isoquinolin-3-yl]carbamate
• PubChem CID: 146465120
• Molecular Formula: C25H26FN5O3
• Molecular Weight: 463.51 g/mol
• Exact Mass: 463.20
• IUPAC Name: oxan-4-yl N-[8-amino-7-fluoro-6-(4-methyl-1a,2,3,7b-tetrahydro-1H-cyclopropa[c][1,5]naphthyridin-5-yl)isoquinolin-3-yl]carbamate
• SMILES: Cc1c(-c2cc3cc(NC(=O)OC4CCOCC4)ncc3c(N)c2F)cnc2c1NCC1CC21
• InChI: InChI=1S/C25H26FN5O3/c1-12-18(10-30-24-16-7-14(16)9-29-23(12)24)17-6-13-8-20(28-11-19(13)22(27)21(17)26)31-25(32)34-15-2-4-33-5-3-15/h6,8,10-11,14-16,29H,2-5,7,9,27H2,1H3,(H,28,31,32)
• InChIKey: WLJBFLMFUWNKQV-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 111.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.51
LogP ≤ 5	4.58
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 oxan-4-yl N-[8-amino-7-fluoro-6-(4-methyl-1a,2,3,7b-tetrahydro-1H-cyclopropa[c][1,5]naphthyridin-5-yl)isoquinolin-3-yl]carbamate?

The IUPAC name of oxan-4-yl N-[8-amino-7-fluoro-6-(4-methyl-1a,2,3,7b-tetrahydro-1H-cyclopropa[c][1,5]naphthyridin-5-yl)isoquinolin-3-yl]carbamate (CID 146465120) is oxan-4-yl N-[8-amino-7-fluoro-6-(4-methyl-1a,2,3,7b-tetrahydro-1H-cyclopropa[c][1,5]naphthyridin-5-yl)isoquinolin-3-yl]carbamate.

What is the SMILES notation for oxan-4-yl N-[8-amino-7-fluoro-6-(4-methyl-1a,2,3,7b-tetrahydro-1H-cyclopropa[c][1,5]naphthyridin-5-yl)isoquinolin-3-yl]carbamate?

The canonical SMILES for oxan-4-yl N-[8-amino-7-fluoro-6-(4-methyl-1a,2,3,7b-tetrahydro-1H-cyclopropa[c][1,5]naphthyridin-5-yl)isoquinolin-3-yl]carbamate is Cc1c(-c2cc3cc(NC(=O)OC4CCOCC4)ncc3c(N)c2F)cnc2c1NCC1CC21.

What is the InChIKey of oxan-4-yl N-[8-amino-7-fluoro-6-(4-methyl-1a,2,3,7b-tetrahydro-1H-cyclopropa[c][1,5]naphthyridin-5-yl)isoquinolin-3-yl]carbamate?

The InChIKey is WLJBFLMFUWNKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3/c1-12-18(10-30-24-16-7-14(16)9-29-23(12)24)17-6-13-8-20(28-11-19(13)22(27)21(17)26)31-25(32)34-15-2-4-33-5-3-15/h6,8,10-11,14-16,29H,2-5,7,9,27H2,1H3,(H,28,31,32).

What are the key properties of oxan-4-yl N-[8-amino-7-fluoro-6-(4-methyl-1a,2,3,7b-tetrahydro-1H-cyclopropa[c][1,5]naphthyridin-5-yl)isoquinolin-3-yl]carbamate?

oxan-4-yl N-[8-amino-7-fluoro-6-(4-methyl-1a,2,3,7b-tetrahydro-1H-cyclopropa[c][1,5]naphthyridin-5-yl)isoquinolin-3-yl]carbamate has a molecular weight of 463.51 g/mol, XLogP of 4.58, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-4-yl N-[8-amino-7-fluoro-6-(4-methyl-1a,2,3,7b-tetrahydro-1H-cyclopropa[c][1,5]naphthyridin-5-yl)isoquinolin-3-yl]carbamate is sourced from PubChem (CID 146465120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).