4-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one

C20H22BrN3O2 — CID 59375691

IUPAC4-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCC(=O)c1c[nH]c(=O)c2c1nc(NC(C)C(C)(C)C)c1ccc(Br)cc12
InChIInChI=1S/C20H22BrN3O2/c1-10(25)15-9-22-19(26)16-14-8-12(21)6-7-13(14)18(24-17(15)16)23-11(2)20(3,4)5/h6-9,11H,1-5H3,(H,22,26)(H,23,24)
InChIKeyBPLKOXWRFCALPU-UHFFFAOYSA-N
MW416.32 g/mol
LogP4.89
Rot. Bonds3

About 4-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one

4-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 59375691) has the molecular formula C20H22BrN3O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is 4-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name4-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID59375691
Molecular FormulaC20H22BrN3O2
Molecular Weight416.32 g/mol
Exact Mass415.09
IUPAC Name4-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCC(=O)c1c[nH]c(=O)c2c1nc(NC(C)C(C)(C)C)c1ccc(Br)cc12
InChIInChI=1S/C20H22BrN3O2/c1-10(25)15-9-22-19(26)16-14-8-12(21)6-7-13(14)18(24-17(15)16)23-11(2)20(3,4)5/h6-9,11H,1-5H3,(H,22,26)(H,23,24)
InChIKeyBPLKOXWRFCALPU-UHFFFAOYSA-N
XLogP4.89
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one?
The IUPAC name of 4-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one (CID 59375691) is 4-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one.
What is the SMILES notation for 4-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one?
The canonical SMILES for 4-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one is CC(=O)c1c[nH]c(=O)c2c1nc(NC(C)C(C)(C)C)c1ccc(Br)cc12.
What is the InChIKey of 4-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one?
The InChIKey is BPLKOXWRFCALPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2/c1-10(25)15-9-22-19(26)16-14-8-12(21)6-7-13(14)18(24-17(15)16)23-11(2)20(3,4)5/h6-9,11H,1-5H3,(H,22,26)(H,23,24).
What are the key properties of 4-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one?
4-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 416.32 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 59375691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).