6-[(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)amino]-N-methylpyridazine-3-carboxamide

C18H20FN5O2 — CID 133476108

IUPAC6-[(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)amino]-N-methylpyridazine-3-carboxamide
SMILESCNC(=O)c1ccc(NC2CCN(C(C)=O)Cc3cc(F)ccc32)nn1
InChIInChI=1S/C18H20FN5O2/c1-11(25)24-8-7-15(14-4-3-13(19)9-12(14)10-24)21-17-6-5-16(22-23-17)18(26)20-2/h3-6,9,15H,7-8,10H2,1-2H3,(H,20,26)(H,21,23)
InChIKeyDTRYGADYUDEWPL-UHFFFAOYSA-N
MW357.39 g/mol
LogP1.88
Rot. Bonds3

About 6-[(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)amino]-N-methylpyridazine-3-carboxamide

6-[(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)amino]-N-methylpyridazine-3-carboxamide (PubChem CID 133476108) has the molecular formula C18H20FN5O2 and a molecular weight of 357.39 g/mol. Its IUPAC name is 6-[(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)amino]-N-methylpyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)amino]-N-methylpyridazine-3-carboxamide
PubChem CID133476108
Molecular FormulaC18H20FN5O2
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC Name6-[(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)amino]-N-methylpyridazine-3-carboxamide
SMILESCNC(=O)c1ccc(NC2CCN(C(C)=O)Cc3cc(F)ccc32)nn1
InChIInChI=1S/C18H20FN5O2/c1-11(25)24-8-7-15(14-4-3-13(19)9-12(14)10-24)21-17-6-5-16(22-23-17)18(26)20-2/h3-6,9,15H,7-8,10H2,1-2H3,(H,20,26)(H,21,23)
InChIKeyDTRYGADYUDEWPL-UHFFFAOYSA-N
XLogP1.88
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)amino]-N-methylpyridazine-3-carboxamide with MolForge

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Related Compounds

1-[5-[(2,6-dimethylpyrimidin-4-yl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133475844
1-[5-[(5-bromo-6-methyl-2-pyridinyl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133475974
1-[8-fluoro-5-(pyrimidin-2-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133475965
6-[(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)amino]-N,N-dimethylpyridine-3-carboxamide
CID 133475874
1-[8-fluoro-5-(pyrido[2,3-b]pyrazin-6-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133476129
1-[8-fluoro-5-[(5-methylpyrimidin-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133475856
1-[(5R)-8-fluoro-5-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 124887792
1-[5-(1,3-benzothiazol-2-ylamino)-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133476005
1-[(5S)-8-fluoro-5-[(4-methoxypyrimidin-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 124886452
1-[8-fluoro-5-[[6-methyl-2-(4-nitrophenyl)pyrimidin-4-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133475983
1-[8-fluoro-5-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133475852
1-[8-fluoro-5-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133476078

Frequently Asked Questions

What is the IUPAC name of 6-[(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)amino]-N-methylpyridazine-3-carboxamide?
The IUPAC name of 6-[(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)amino]-N-methylpyridazine-3-carboxamide (CID 133476108) is 6-[(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)amino]-N-methylpyridazine-3-carboxamide.
What is the SMILES notation for 6-[(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)amino]-N-methylpyridazine-3-carboxamide?
The canonical SMILES for 6-[(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)amino]-N-methylpyridazine-3-carboxamide is CNC(=O)c1ccc(NC2CCN(C(C)=O)Cc3cc(F)ccc32)nn1.
What is the InChIKey of 6-[(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)amino]-N-methylpyridazine-3-carboxamide?
The InChIKey is DTRYGADYUDEWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2/c1-11(25)24-8-7-15(14-4-3-13(19)9-12(14)10-24)21-17-6-5-16(22-23-17)18(26)20-2/h3-6,9,15H,7-8,10H2,1-2H3,(H,20,26)(H,21,23).
What are the key properties of 6-[(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)amino]-N-methylpyridazine-3-carboxamide?
6-[(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)amino]-N-methylpyridazine-3-carboxamide has a molecular weight of 357.39 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)amino]-N-methylpyridazine-3-carboxamide is sourced from PubChem (CID 133476108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).