9-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-3,6-dimethylanilino]-2H-benzo[h][2,6]naphthyridin-1-one

C24H20BrN3O — CID 143777570

IUPAC9-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-3,6-dimethylanilino]-2H-benzo[h][2,6]naphthyridin-1-one
SMILESC=C/C=C\c1c(C)ccc(C)c1Nc1nc2ccc(Br)cc2c2c(=O)[nH]ccc12
InChIInChI=1S/C24H20BrN3O/c1-4-5-6-17-14(2)7-8-15(3)22(17)28-23-18-11-12-26-24(29)21(18)19-13-16(25)9-10-20(19)27-23/h4-13H,1H2,2-3H3,(H,26,29)(H,27,28)/b6-5-
InChIKeyOXUYUIWVBIQCLP-WAYWQWQTSA-N
MW446.35 g/mol
LogP6.40
Rot. Bonds4

About 9-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-3,6-dimethylanilino]-2H-benzo[h][2,6]naphthyridin-1-one

9-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-3,6-dimethylanilino]-2H-benzo[h][2,6]naphthyridin-1-one (PubChem CID 143777570) has the molecular formula C24H20BrN3O and a molecular weight of 446.35 g/mol. Its IUPAC name is 9-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-3,6-dimethylanilino]-2H-benzo[h][2,6]naphthyridin-1-one.

Molecular Properties

Compound Name9-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-3,6-dimethylanilino]-2H-benzo[h][2,6]naphthyridin-1-one
PubChem CID143777570
Molecular FormulaC24H20BrN3O
Molecular Weight446.35 g/mol
Exact Mass445.08
IUPAC Name9-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-3,6-dimethylanilino]-2H-benzo[h][2,6]naphthyridin-1-one
SMILESC=C/C=C\c1c(C)ccc(C)c1Nc1nc2ccc(Br)cc2c2c(=O)[nH]ccc12
InChIInChI=1S/C24H20BrN3O/c1-4-5-6-17-14(2)7-8-15(3)22(17)28-23-18-11-12-26-24(29)21(18)19-13-16(25)9-10-20(19)27-23/h4-13H,1H2,2-3H3,(H,26,29)(H,27,28)/b6-5-
InChIKeyOXUYUIWVBIQCLP-WAYWQWQTSA-N
XLogP6.40
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.35
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-3,6-dimethylanilino]-2H-benzo[h][2,6]naphthyridin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(5-tert-butyl-2-methylanilino)-9-fluoro-2H-benzo[h][2,6]naphthyridin-1-one
CID 25227126
5-[(9-fluoro-1-oxo-2H-benzo[c][2,6]naphthyridin-5-yl)amino]-2,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]benzenesulfonamide
CID 25226386
9-bromo-6-[(2-methylpyrazol-3-yl)methylamino]-2H-benzo[c][1,6]naphthyridin-1-one
CID 25094963
5-[2,6-dichloro-4-[(1S)-1-hydroxyethyl]anilino]-9-(1-methylpyrazol-4-yl)-2H-benzo[h][2,6]naphthyridin-1-one
CID 59435995
5-[2,6-dichloro-4-(1H-pyrrol-2-yl)anilino]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[h][2,6]naphthyridin-1-one
CID 59436033
9-bromo-6-(ethylamino)-4-methyl-2H-benzo[c][1,6]naphthyridin-1-one
CID 145475335
6-bromo-N-(3,4-dimethylphenyl)-2-phenylquinazolin-4-amine
CID 23909624
8-bromo-2-(4-bromophenyl)-4-methylpyrrolo[3,4-c]quinoline-1,3-dione
CID 71818791
9-bromo-6-(hydroxymethyl)-2H-benzo[h]isoquinolin-1-one
CID 15982236
2-[(6-bromo-4-methylquinazolin-2-yl)amino]-3H-quinazolin-4-one
CID 155453165
3-[bis(4-fluorophenyl)methyl]-6-bromo-2-methylquinazolin-4-one
CID 58187204
2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)acetic acid
CID 15982886

Frequently Asked Questions

What is the IUPAC name of 9-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-3,6-dimethylanilino]-2H-benzo[h][2,6]naphthyridin-1-one?
The IUPAC name of 9-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-3,6-dimethylanilino]-2H-benzo[h][2,6]naphthyridin-1-one (CID 143777570) is 9-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-3,6-dimethylanilino]-2H-benzo[h][2,6]naphthyridin-1-one.
What is the SMILES notation for 9-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-3,6-dimethylanilino]-2H-benzo[h][2,6]naphthyridin-1-one?
The canonical SMILES for 9-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-3,6-dimethylanilino]-2H-benzo[h][2,6]naphthyridin-1-one is C=C/C=C\c1c(C)ccc(C)c1Nc1nc2ccc(Br)cc2c2c(=O)[nH]ccc12.
What is the InChIKey of 9-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-3,6-dimethylanilino]-2H-benzo[h][2,6]naphthyridin-1-one?
The InChIKey is OXUYUIWVBIQCLP-WAYWQWQTSA-N. The full InChI is InChI=1S/C24H20BrN3O/c1-4-5-6-17-14(2)7-8-15(3)22(17)28-23-18-11-12-26-24(29)21(18)19-13-16(25)9-10-20(19)27-23/h4-13H,1H2,2-3H3,(H,26,29)(H,27,28)/b6-5-.
What are the key properties of 9-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-3,6-dimethylanilino]-2H-benzo[h][2,6]naphthyridin-1-one?
9-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-3,6-dimethylanilino]-2H-benzo[h][2,6]naphthyridin-1-one has a molecular weight of 446.35 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-5-[2-[(1Z)-buta-1,3-dienyl]-3,6-dimethylanilino]-2H-benzo[h][2,6]naphthyridin-1-one is sourced from PubChem (CID 143777570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).