1-[8-fluoro-5-(pyrimidin-2-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone

C16H17FN4O — CID 133475965

IUPAC1-[8-fluoro-5-(pyrimidin-2-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
SMILESCC(=O)N1CCC(Nc2ncccn2)c2ccc(F)cc2C1
InChIInChI=1S/C16H17FN4O/c1-11(22)21-8-5-15(20-16-18-6-2-7-19-16)14-4-3-13(17)9-12(14)10-21/h2-4,6-7,9,15H,5,8,10H2,1H3,(H,18,19,20)
InChIKeyYZGSTYQQSLXECQ-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.52
Rot. Bonds2

About 1-[8-fluoro-5-(pyrimidin-2-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone

1-[8-fluoro-5-(pyrimidin-2-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone (PubChem CID 133475965) has the molecular formula C16H17FN4O and a molecular weight of 300.34 g/mol. Its IUPAC name is 1-[8-fluoro-5-(pyrimidin-2-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone.

Molecular Properties

Compound Name1-[8-fluoro-5-(pyrimidin-2-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
PubChem CID133475965
Molecular FormulaC16H17FN4O
Molecular Weight300.34 g/mol
Exact Mass300.14
IUPAC Name1-[8-fluoro-5-(pyrimidin-2-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
SMILESCC(=O)N1CCC(Nc2ncccn2)c2ccc(F)cc2C1
InChIInChI=1S/C16H17FN4O/c1-11(22)21-8-5-15(20-16-18-6-2-7-19-16)14-4-3-13(17)9-12(14)10-21/h2-4,6-7,9,15H,5,8,10H2,1H3,(H,18,19,20)
InChIKeyYZGSTYQQSLXECQ-UHFFFAOYSA-N
XLogP2.52
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[8-fluoro-5-(pyrimidin-2-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone with MolForge

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Related Compounds

1-[8-fluoro-5-[(5-methylpyrimidin-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133475856
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-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133475852
1-[5-[(2,6-dimethylpyrimidin-4-yl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133475844
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-[(6-methylquinolin-4-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133476083
6-[(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)amino]-N,N-dimethylpyridine-3-carboxamide
CID 133475874
1-[5-(1,3-benzothiazol-2-ylamino)-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133476005
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-[(5-bromo-6-methyl-2-pyridinyl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133475974
1-[5-[(4-chloro-8-fluoroquinolin-7-yl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133476074
6-[(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)amino]-N-methylpyridazine-3-carboxamide
CID 133476108

Frequently Asked Questions

What is the IUPAC name of 1-[8-fluoro-5-(pyrimidin-2-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?
The IUPAC name of 1-[8-fluoro-5-(pyrimidin-2-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone (CID 133475965) is 1-[8-fluoro-5-(pyrimidin-2-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone.
What is the SMILES notation for 1-[8-fluoro-5-(pyrimidin-2-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?
The canonical SMILES for 1-[8-fluoro-5-(pyrimidin-2-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone is CC(=O)N1CCC(Nc2ncccn2)c2ccc(F)cc2C1.
What is the InChIKey of 1-[8-fluoro-5-(pyrimidin-2-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?
The InChIKey is YZGSTYQQSLXECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O/c1-11(22)21-8-5-15(20-16-18-6-2-7-19-16)14-4-3-13(17)9-12(14)10-21/h2-4,6-7,9,15H,5,8,10H2,1H3,(H,18,19,20).
What are the key properties of 1-[8-fluoro-5-(pyrimidin-2-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?
1-[8-fluoro-5-(pyrimidin-2-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone has a molecular weight of 300.34 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-fluoro-5-(pyrimidin-2-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone is sourced from PubChem (CID 133475965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).