3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C21H21N5O — CID 139008585

IUPAC3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1N1CCn2c(nnc2-c2ccccc2)C1
InChIInChI=1S/C21H21N5O/c27-21-18(11-10-15-6-4-5-9-17(15)22-21)25-12-13-26-19(14-25)23-24-20(26)16-7-2-1-3-8-16/h1-9,18H,10-14H2,(H,22,27)
InChIKeyJVBSTCDBNNXCFH-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.71
Rot. Bonds2

About 3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 139008585) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID139008585
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1N1CCn2c(nnc2-c2ccccc2)C1
InChIInChI=1S/C21H21N5O/c27-21-18(11-10-15-6-4-5-9-17(15)22-21)25-12-13-26-19(14-25)23-24-20(26)16-7-2-1-3-8-16/h1-9,18H,10-14H2,(H,22,27)
InChIKeyJVBSTCDBNNXCFH-UHFFFAOYSA-N
XLogP2.71
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

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Related Compounds

3-(3-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313630
(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]piperidine-3-carboxylic acid
CID 129427540
(3S)-3-(4-hydroxypiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124681414
(3S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 164632274
3-(3-ethyl-4-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313632
3-(3-amino-3-methylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103314517
3-(4-acetylpiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313626
(3S)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29135686
3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 122145878
2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione
CID 92977923
(3S)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124726082
N-[(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]pyrrolidin-3-yl]benzamide
CID 129434620

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 139008585) is 3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CCC1N1CCn2c(nnc2-c2ccccc2)C1.
What is the InChIKey of 3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is JVBSTCDBNNXCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c27-21-18(11-10-15-6-4-5-9-17(15)22-21)25-12-13-26-19(14-25)23-24-20(26)16-7-2-1-3-8-16/h1-9,18H,10-14H2,(H,22,27).
What are the key properties of 3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 359.43 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 139008585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).