(3S)-3-(2-benzyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

C22H21N5O3 — CID 135309049

IUPAC(3S)-3-(2-benzyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)[C@@H](N2CCn3nc(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIInChI=1S/C22H21N5O3/c1-25-16-9-5-6-10-18(16)30-14-17(21(25)28)26-11-12-27-20(22(26)29)23-19(24-27)13-15-7-3-2-4-8-15/h2-10,17H,11-14H2,1H3/t17-/m0/s1
InChIKeyJIDXEVRQEYTTFH-KRWDZBQOSA-N
MW403.44 g/mol
LogP1.75
Rot. Bonds3

About (3S)-3-(2-benzyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

(3S)-3-(2-benzyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 135309049) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is (3S)-3-(2-benzyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3S)-3-(2-benzyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID135309049
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name(3S)-3-(2-benzyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)[C@@H](N2CCn3nc(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIInChI=1S/C22H21N5O3/c1-25-16-9-5-6-10-18(16)30-14-17(21(25)28)26-11-12-27-20(22(26)29)23-19(24-27)13-15-7-3-2-4-8-15/h2-10,17H,11-14H2,1H3/t17-/m0/s1
InChIKeyJIDXEVRQEYTTFH-KRWDZBQOSA-N
XLogP1.75
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-3-(2-benzyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-benzyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of (3S)-3-(2-benzyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 135309049) is (3S)-3-(2-benzyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3S)-3-(2-benzyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for (3S)-3-(2-benzyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is CN1C(=O)[C@@H](N2CCn3nc(Cc4ccccc4)nc3C2=O)COc2ccccc21.
What is the InChIKey of (3S)-3-(2-benzyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is JIDXEVRQEYTTFH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-25-16-9-5-6-10-18(16)30-14-17(21(25)28)26-11-12-27-20(22(26)29)23-19(24-27)13-15-7-3-2-4-8-15/h2-10,17H,11-14H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-3-(2-benzyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
(3S)-3-(2-benzyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 403.44 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-benzyl-8-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 135309049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).