1-[3-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one

C20H31N5O3 — CID 164688789

IUPAC1-[3-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one
SMILESC[C@H]1CN(C(=O)CCN2CCCCCC2=O)Cc2nnc(C3CCOCC3)n21
InChIInChI=1S/C20H31N5O3/c1-15-13-24(19(27)6-10-23-9-4-2-3-5-18(23)26)14-17-21-22-20(25(15)17)16-7-11-28-12-8-16/h15-16H,2-14H2,1H3/t15-/m0/s1
InChIKeyOMSWBXXJWLLIHF-HNNXBMFYSA-N
MW389.50 g/mol
LogP1.87
Rot. Bonds4

About 1-[3-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one

1-[3-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one (PubChem CID 164688789) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[3-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one.

Molecular Properties

Compound Name1-[3-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one
PubChem CID164688789
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Name1-[3-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one
SMILESC[C@H]1CN(C(=O)CCN2CCCCCC2=O)Cc2nnc(C3CCOCC3)n21
InChIInChI=1S/C20H31N5O3/c1-15-13-24(19(27)6-10-23-9-4-2-3-5-18(23)26)14-17-21-22-20(25(15)17)16-7-11-28-12-8-16/h15-16H,2-14H2,1H3/t15-/m0/s1
InChIKeyOMSWBXXJWLLIHF-HNNXBMFYSA-N
XLogP1.87
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one with MolForge

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Related Compounds

1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 164695351
formic acid;1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 166598619
1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
CID 165427113
1-[3-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 124749731
1-[3-oxo-3-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propyl]azepan-2-one
CID 170506752
(5-methoxy-1-methyl-1,2,4-triazol-3-yl)-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 164697376
(1-methylimidazo[2,1-e]pyrazol-7-yl)-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 165417641
1-[3-[(2R)-2-(cyclohexylmethyl)morpholin-4-yl]-3-oxopropyl]azepan-2-one
CID 26405708
1-[2-[3-[(3S)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-oxoethyl]azepan-2-one
CID 92623969
formic acid;(1-methylimidazo[2,1-e]pyrazol-7-yl)-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 166598304
1-[3-[4-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]azepan-2-one
CID 90649286
[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone
CID 164688192

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one?
The IUPAC name of 1-[3-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one (CID 164688789) is 1-[3-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one.
What is the SMILES notation for 1-[3-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one?
The canonical SMILES for 1-[3-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one is C[C@H]1CN(C(=O)CCN2CCCCCC2=O)Cc2nnc(C3CCOCC3)n21.
What is the InChIKey of 1-[3-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one?
The InChIKey is OMSWBXXJWLLIHF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-15-13-24(19(27)6-10-23-9-4-2-3-5-18(23)26)14-17-21-22-20(25(15)17)16-7-11-28-12-8-16/h15-16H,2-14H2,1H3/t15-/m0/s1.
What are the key properties of 1-[3-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one?
1-[3-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one has a molecular weight of 389.50 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one is sourced from PubChem (CID 164688789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).