N-(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide

C20H19FN6O2 — CID 126775821

IUPACN-(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide
SMILESCC(=O)N1CCC(NC(=O)c2ccnc(-n3cncn3)c2)c2ccc(F)cc2C1
InChIInChI=1S/C20H19FN6O2/c1-13(28)26-7-5-18(17-3-2-16(21)8-15(17)10-26)25-20(29)14-4-6-23-19(9-14)27-12-22-11-24-27/h2-4,6,8-9,11-12,18H,5,7,10H2,1H3,(H,25,29)
InChIKeyBNUFKCVHPPZNHQ-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.02
Rot. Bonds3

About N-(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide

N-(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide (PubChem CID 126775821) has the molecular formula C20H19FN6O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is N-(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide
PubChem CID126775821
Molecular FormulaC20H19FN6O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC NameN-(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide
SMILESCC(=O)N1CCC(NC(=O)c2ccnc(-n3cncn3)c2)c2ccc(F)cc2C1
InChIInChI=1S/C20H19FN6O2/c1-13(28)26-7-5-18(17-3-2-16(21)8-15(17)10-26)25-20(29)14-4-6-23-19(9-14)27-12-22-11-24-27/h2-4,6,8-9,11-12,18H,5,7,10H2,1H3,(H,25,29)
InChIKeyBNUFKCVHPPZNHQ-UHFFFAOYSA-N
XLogP2.02
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

N-(2,3-dihydro-1H-inden-1-yl)-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide
CID 51091744
1-[8-fluoro-5-(pyrimidin-2-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133475965
N-(3,4-dihydro-2H-chromen-4-yl)-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide
CID 51087861
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
N-piperidin-3-yl-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide
CID 119424585
1-[8-fluoro-5-[(6-methylquinolin-4-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133476083
1-[5-[(2,6-dimethylpyrimidin-4-yl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133475844
6-[(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)amino]-N,N-dimethylpyridine-3-carboxamide
CID 133475874
N-[4-(2-methylbutan-2-yl)cyclohexyl]-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide
CID 75363707
1-[5-[(4-chloro-8-fluoroquinolin-7-yl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133476074
N-[(1S,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide
CID 166350686

Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide?
The IUPAC name of N-(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide (CID 126775821) is N-(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide?
The canonical SMILES for N-(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide is CC(=O)N1CCC(NC(=O)c2ccnc(-n3cncn3)c2)c2ccc(F)cc2C1.
What is the InChIKey of N-(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide?
The InChIKey is BNUFKCVHPPZNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O2/c1-13(28)26-7-5-18(17-3-2-16(21)8-15(17)10-26)25-20(29)14-4-6-23-19(9-14)27-12-22-11-24-27/h2-4,6,8-9,11-12,18H,5,7,10H2,1H3,(H,25,29).
What are the key properties of N-(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide?
N-(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide is sourced from PubChem (CID 126775821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).