1-[2-[(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-oxoethyl]azepan-2-one

C20H31N5O2 — CID 164696234

IUPAC1-[2-[(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-oxoethyl]azepan-2-one
SMILESCC(C)C[C@H]1c2nc(C3CC3)nn2CCN1C(=O)CN1CCCCCC1=O
InChIInChI=1S/C20H31N5O2/c1-14(2)12-16-20-21-19(15-7-8-15)22-25(20)11-10-24(16)18(27)13-23-9-5-3-4-6-17(23)26/h14-16H,3-13H2,1-2H3/t16-/m0/s1
InChIKeySYXRPXNXKQGKAD-INIZCTEOSA-N
MW373.50 g/mol
LogP2.49
Rot. Bonds5

About 1-[2-[(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-oxoethyl]azepan-2-one

1-[2-[(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-oxoethyl]azepan-2-one (PubChem CID 164696234) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[2-[(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-oxoethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-oxoethyl]azepan-2-one
PubChem CID164696234
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name1-[2-[(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-oxoethyl]azepan-2-one
SMILESCC(C)C[C@H]1c2nc(C3CC3)nn2CCN1C(=O)CN1CCCCCC1=O
InChIInChI=1S/C20H31N5O2/c1-14(2)12-16-20-21-19(15-7-8-15)22-25(20)11-10-24(16)18(27)13-23-9-5-3-4-6-17(23)26/h14-16H,3-13H2,1-2H3/t16-/m0/s1
InChIKeySYXRPXNXKQGKAD-INIZCTEOSA-N
XLogP2.49
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-oxoethyl]azepan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-oxoethyl]azepan-2-one?
The IUPAC name of 1-[2-[(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-oxoethyl]azepan-2-one (CID 164696234) is 1-[2-[(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-oxoethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-oxoethyl]azepan-2-one?
The canonical SMILES for 1-[2-[(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-oxoethyl]azepan-2-one is CC(C)C[C@H]1c2nc(C3CC3)nn2CCN1C(=O)CN1CCCCCC1=O.
What is the InChIKey of 1-[2-[(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-oxoethyl]azepan-2-one?
The InChIKey is SYXRPXNXKQGKAD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-14(2)12-16-20-21-19(15-7-8-15)22-25(20)11-10-24(16)18(27)13-23-9-5-3-4-6-17(23)26/h14-16H,3-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[2-[(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-oxoethyl]azepan-2-one?
1-[2-[(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-oxoethyl]azepan-2-one has a molecular weight of 373.50 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-2-oxoethyl]azepan-2-one is sourced from PubChem (CID 164696234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).