9-fluoro-6-[(3-hydroxy-2,2-dimethylpropyl)amino]-2H-benzo[c][1,6]naphthyridin-1-one

C17H18FN3O2 — CID 52942702

About 9-fluoro-6-[(3-hydroxy-2,2-dimethylpropyl)amino]-2H-benzo[c][1,6]naphthyridin-1-one

9-fluoro-6-[(3-hydroxy-2,2-dimethylpropyl)amino]-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 52942702) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is 9-fluoro-6-[(3-hydroxy-2,2-dimethylpropyl)amino]-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

• Compound Name: 9-fluoro-6-[(3-hydroxy-2,2-dimethylpropyl)amino]-2H-benzo[c][1,6]naphthyridin-1-one
• PubChem CID: 52942702
• Molecular Formula: C17H18FN3O2
• Molecular Weight: 315.35 g/mol
• Exact Mass: 315.14
• IUPAC Name: 9-fluoro-6-[(3-hydroxy-2,2-dimethylpropyl)amino]-2H-benzo[c][1,6]naphthyridin-1-one
• SMILES: CC(C)(CO)CNc1nc2cc[nH]c(=O)c2c2cc(F)ccc12
• InChI: InChI=1S/C17H18FN3O2/c1-17(2,9-22)8-20-15-11-4-3-10(18)7-12(11)14-13(21-15)5-6-19-16(14)23/h3-7,22H,8-9H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: WRGCIDKKUQNGGQ-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 78.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.35
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-6-[(3-hydroxy-2,2-dimethylpropyl)amino]-2H-benzo[c][1,6]naphthyridin-1-one?

The IUPAC name of 9-fluoro-6-[(3-hydroxy-2,2-dimethylpropyl)amino]-2H-benzo[c][1,6]naphthyridin-1-one (CID 52942702) is 9-fluoro-6-[(3-hydroxy-2,2-dimethylpropyl)amino]-2H-benzo[c][1,6]naphthyridin-1-one.

What is the SMILES notation for 9-fluoro-6-[(3-hydroxy-2,2-dimethylpropyl)amino]-2H-benzo[c][1,6]naphthyridin-1-one?

The canonical SMILES for 9-fluoro-6-[(3-hydroxy-2,2-dimethylpropyl)amino]-2H-benzo[c][1,6]naphthyridin-1-one is CC(C)(CO)CNc1nc2cc[nH]c(=O)c2c2cc(F)ccc12.

What is the InChIKey of 9-fluoro-6-[(3-hydroxy-2,2-dimethylpropyl)amino]-2H-benzo[c][1,6]naphthyridin-1-one?

The InChIKey is WRGCIDKKUQNGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2/c1-17(2,9-22)8-20-15-11-4-3-10(18)7-12(11)14-13(21-15)5-6-19-16(14)23/h3-7,22H,8-9H2,1-2H3,(H,19,23)(H,20,21).

What are the key properties of 9-fluoro-6-[(3-hydroxy-2,2-dimethylpropyl)amino]-2H-benzo[c][1,6]naphthyridin-1-one?

9-fluoro-6-[(3-hydroxy-2,2-dimethylpropyl)amino]-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 315.35 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-fluoro-6-[(3-hydroxy-2,2-dimethylpropyl)amino]-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 52942702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).