2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone

C18H23N5O2 — CID 97437450

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESCc1nnc2n1[C@@H](C)CN(C(=O)CN1CCOc3ccccc3C1)C2
InChIInChI=1S/C18H23N5O2/c1-13-9-22(11-17-20-19-14(2)23(13)17)18(24)12-21-7-8-25-16-6-4-3-5-15(16)10-21/h3-6,13H,7-12H2,1-2H3/t13-/m0/s1
InChIKeyGRCIZYBPLWCSTF-ZDUSSCGKSA-N
MW341.42 g/mol
LogP1.38
Rot. Bonds2

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (PubChem CID 97437450) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
PubChem CID97437450
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESCc1nnc2n1[C@@H](C)CN(C(=O)CN1CCOc3ccccc3C1)C2
InChIInChI=1S/C18H23N5O2/c1-13-9-22(11-17-20-19-14(2)23(13)17)18(24)12-21-7-8-25-16-6-4-3-5-15(16)10-21/h3-6,13H,7-12H2,1-2H3/t13-/m0/s1
InChIKeyGRCIZYBPLWCSTF-ZDUSSCGKSA-N
XLogP1.38
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone with MolForge

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Related Compounds

N-methyl-2-[2-[(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)methyl]phenoxy]acetamide
CID 53572128
3-methyl-7-[2-(2-methylphenoxy)ethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 53578442
N,N-dimethyl-2-[2-[(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)methyl]phenoxy]acetamide
CID 53580014
2-[2-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]phenoxy]-N-methylacetamide
CID 53600961
3-(2,4-dimethylphenoxy)-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
CID 53604943
N-methyl-2-[2-[[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]phenoxy]acetamide
CID 53605527
[2-(cyclopropylmethoxy)phenyl]-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 53606507
N,N-dimethyl-2-[2-[[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]methyl]phenoxy]acetamide
CID 53616128
3-(2,5-dimethylphenoxy)-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
CID 56778776
[2-(cyclopropylmethoxy)phenyl]-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 56778827
N-[2-(2-methoxyphenyl)ethyl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]acetamide
CID 72140616
2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-4-[(2-propan-2-yloxyphenyl)methyl]morpholine
CID 72141684

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (CID 97437450) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is Cc1nnc2n1[C@@H](C)CN(C(=O)CN1CCOc3ccccc3C1)C2.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The InChIKey is GRCIZYBPLWCSTF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-13-9-22(11-17-20-19-14(2)23(13)17)18(24)12-21-7-8-25-16-6-4-3-5-15(16)10-21/h3-6,13H,7-12H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone has a molecular weight of 341.42 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[(5S)-3,5-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is sourced from PubChem (CID 97437450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).