7-amino-9-(2-pyridin-4-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one

C18H19N5O — CID 68825136

IUPAC7-amino-9-(2-pyridin-4-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one
SMILESNC1Cc2ccc3[nH]ncc3c2CN(CCc2ccncc2)C1=O
InChIInChI=1S/C18H19N5O/c19-16-9-13-1-2-17-14(10-21-22-17)15(13)11-23(18(16)24)8-5-12-3-6-20-7-4-12/h1-4,6-7,10,16H,5,8-9,11,19H2,(H,21,22)
InChIKeyNCJGCKRAZKHASA-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.41
Rot. Bonds3

About 7-amino-9-(2-pyridin-4-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one

7-amino-9-(2-pyridin-4-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one (PubChem CID 68825136) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 7-amino-9-(2-pyridin-4-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one.

Molecular Properties

Compound Name7-amino-9-(2-pyridin-4-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one
PubChem CID68825136
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name7-amino-9-(2-pyridin-4-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one
SMILESNC1Cc2ccc3[nH]ncc3c2CN(CCc2ccncc2)C1=O
InChIInChI=1S/C18H19N5O/c19-16-9-13-1-2-17-14(10-21-22-17)15(13)11-23(18(16)24)8-5-12-3-6-20-7-4-12/h1-4,6-7,10,16H,5,8-9,11,19H2,(H,21,22)
InChIKeyNCJGCKRAZKHASA-UHFFFAOYSA-N
XLogP1.41
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-amino-9-(2-pyridin-4-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one?
The IUPAC name of 7-amino-9-(2-pyridin-4-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one (CID 68825136) is 7-amino-9-(2-pyridin-4-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one.
What is the SMILES notation for 7-amino-9-(2-pyridin-4-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one?
The canonical SMILES for 7-amino-9-(2-pyridin-4-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one is NC1Cc2ccc3[nH]ncc3c2CN(CCc2ccncc2)C1=O.
What is the InChIKey of 7-amino-9-(2-pyridin-4-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one?
The InChIKey is NCJGCKRAZKHASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c19-16-9-13-1-2-17-14(10-21-22-17)15(13)11-23(18(16)24)8-5-12-3-6-20-7-4-12/h1-4,6-7,10,16H,5,8-9,11,19H2,(H,21,22).
What are the key properties of 7-amino-9-(2-pyridin-4-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one?
7-amino-9-(2-pyridin-4-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one has a molecular weight of 321.38 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-9-(2-pyridin-4-ylethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-8-one is sourced from PubChem (CID 68825136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).