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

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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Related Compounds

(3S)-3-amino-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-methyl-3-(methylamino)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 161026179
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]-5-methyl-4-phenylpyrimidine-2-carboxamide
CID 168751293
tert-butyl N-[(3S)-7-methoxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 143244039
tert-butyl N-[(3S)-5-methyl-4-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 167516360
tert-butyl N-[(3S)-5-methyl-7-(4-methylpiperazine-1-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 167516234
tert-butyl N-[(3S)-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 167516176
tert-butyl N-[(3S)-7-[(2-hydroxy-2-methylpropoxy)carbamoyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 167516287
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepine-7-carboxylic acid
CID 164835668
tert-butyl N-[(3S)-7-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 167516156
tert-butyl N-(7-bromo-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)carbamate
CID 175423563
(3S)-7-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3,3-dimethylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-3,5-dimethyl-7-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(E)-3-[(3S)-3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]prop-2-enamide;(3S)-3,5-dimethyl-7-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(5-hydroxypent-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one;(3S)-7-(3-methoxy-3-methylbut-1-ynyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 159345365
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxamide
CID 175130025

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).