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Tert-butyl N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate

C21H28N6O4 — CID 156842953

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
SMILESCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)COc2ccc(CN3CCn4ncnc4C3)cc21
InChIInChI=1S/C21H28N6O4/c1-21(2,3)31-20(29)24-15-12-30-17-6-5-14(9-16(17)25(4)19(15)28)10-26-7-8-27-18(11-26)22-13-23-27/h5-6,9,13,15H,7-8,10-12H2,1-4H3,(H,24,29)/t15-/m0/s1
InChIKeyRCBLCLQLNLKZAQ-HNNXBMFYSA-N
MW428.49 g/mol
LogP1.54
Rot. Bonds3

About Tert-butyl N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate

Tert-butyl N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate (PubChem CID 156842953) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is tert-butyl N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
PubChem CID156842953
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Nametert-butyl N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
SMILESCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)COc2ccc(CN3CCn4ncnc4C3)cc21
InChIInChI=1S/C21H28N6O4/c1-21(2,3)31-20(29)24-15-12-30-17-6-5-14(9-16(17)25(4)19(15)28)10-26-7-8-27-18(11-26)22-13-23-27/h5-6,9,13,15H,7-8,10-12H2,1-4H3,(H,24,29)/t15-/m0/s1
InChIKeyRCBLCLQLNLKZAQ-HNNXBMFYSA-N
XLogP1.54
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze Tert-butyl N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The IUPAC name of Tert-butyl N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate (CID 156842953) is tert-butyl N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate.
What is the SMILES notation for Tert-butyl N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The canonical SMILES for Tert-butyl N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate is CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)COc2ccc(CN3CCn4ncnc4C3)cc21.
What is the InChIKey of Tert-butyl N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The InChIKey is RCBLCLQLNLKZAQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-21(2,3)31-20(29)24-15-12-30-17-6-5-14(9-16(17)25(4)19(15)28)10-26-7-8-27-18(11-26)22-13-23-27/h5-6,9,13,15H,7-8,10-12H2,1-4H3,(H,24,29)/t15-/m0/s1.
What are the key properties of Tert-butyl N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
Tert-butyl N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate has a molecular weight of 428.49 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate is sourced from PubChem (CID 156842953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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