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

C24H26FN5O3S — CID 146499298

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

(1-oxothian-4-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 146499298) has the molecular formula C24H26FN5O3S and a molecular weight of 483.57 g/mol. Its IUPAC name is (1-oxothian-4-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-oxothian-4-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: 146499298
• Molecular Formula: C24H26FN5O3S
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.17
• IUPAC Name: (1-oxothian-4-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate
• SMILES: Cc1c(-c2cc3cc(NC(=O)OC4CCS(=O)CC4)ncc3c(N)c2F)cnc2c1NCCC2
• InChI: InChI=1S/C24H26FN5O3S/c1-13-17(11-28-19-3-2-6-27-23(13)19)16-9-14-10-20(29-12-18(14)22(26)21(16)25)30-24(31)33-15-4-7-34(32)8-5-15/h9-12,15,27H,2-8,26H2,1H3,(H,29,30,31)
• InChIKey: BPJQGSNRNJQYCO-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 119.23 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	483.57
LogP ≤ 5	4.14
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-oxothian-4-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-oxothian-4-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate (CID 146499298) is (1-oxothian-4-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-oxothian-4-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-oxothian-4-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate is Cc1c(-c2cc3cc(NC(=O)OC4CCS(=O)CC4)ncc3c(N)c2F)cnc2c1NCCC2.

What is the InChIKey of (1-oxothian-4-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 BPJQGSNRNJQYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3S/c1-13-17(11-28-19-3-2-6-27-23(13)19)16-9-14-10-20(29-12-18(14)22(26)21(16)25)30-24(31)33-15-4-7-34(32)8-5-15/h9-12,15,27H,2-8,26H2,1H3,(H,29,30,31).

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

(1-oxothian-4-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 483.57 g/mol, XLogP of 4.14, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-oxothian-4-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 146499298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).