9-bromo-4-(2-cyclopropylethynyl)-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one

C23H24BrN3O — CID 59375413

About 9-bromo-4-(2-cyclopropylethynyl)-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one

9-bromo-4-(2-cyclopropylethynyl)-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 59375413) has the molecular formula C23H24BrN3O and a molecular weight of 438.37 g/mol. Its IUPAC name is 9-bromo-4-(2-cyclopropylethynyl)-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

• Compound Name: 9-bromo-4-(2-cyclopropylethynyl)-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
• PubChem CID: 59375413
• Molecular Formula: C23H24BrN3O
• Molecular Weight: 438.37 g/mol
• Exact Mass: 437.11
• IUPAC Name: 9-bromo-4-(2-cyclopropylethynyl)-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
• SMILES: C[C@@H](Nc1nc2c(C#CC3CC3)c[nH]c(=O)c2c2cc(Br)ccc12)C(C)(C)C
• InChI: InChI=1S/C23H24BrN3O/c1-13(23(2,3)4)26-21-17-10-9-16(24)11-18(17)19-20(27-21)15(12-25-22(19)28)8-7-14-5-6-14/h9-14H,5-6H2,1-4H3,(H,25,28)(H,26,27)/t13-/m1/s1
• InChIKey: MMTUUKRGXYJRGD-CYBMUJFWSA-N
• XLogP: 5.45
• TPSA: 57.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.37
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-bromo-4-(2-cyclopropylethynyl)-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?

The IUPAC name of 9-bromo-4-(2-cyclopropylethynyl)-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one (CID 59375413) is 9-bromo-4-(2-cyclopropylethynyl)-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one.

What is the SMILES notation for 9-bromo-4-(2-cyclopropylethynyl)-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?

The canonical SMILES for 9-bromo-4-(2-cyclopropylethynyl)-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one is C[C@@H](Nc1nc2c(C#CC3CC3)c[nH]c(=O)c2c2cc(Br)ccc12)C(C)(C)C.

What is the InChIKey of 9-bromo-4-(2-cyclopropylethynyl)-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?

The InChIKey is MMTUUKRGXYJRGD-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H24BrN3O/c1-13(23(2,3)4)26-21-17-10-9-16(24)11-18(17)19-20(27-21)15(12-25-22(19)28)8-7-14-5-6-14/h9-14H,5-6H2,1-4H3,(H,25,28)(H,26,27)/t13-/m1/s1.

What are the key properties of 9-bromo-4-(2-cyclopropylethynyl)-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?

9-bromo-4-(2-cyclopropylethynyl)-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 438.37 g/mol, XLogP of 5.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-4-(2-cyclopropylethynyl)-6-[[(2R)-3,3-dimethylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 59375413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).