(8aS)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

C18H22N4O3 — CID 124757215

IUPAC(8aS)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCCc1nc2ccccc2n1CCC(=O)N1CCN2C(=O)OC[C@@H]2C1
InChIInChI=1S/C18H22N4O3/c1-2-16-19-14-5-3-4-6-15(14)22(16)8-7-17(23)20-9-10-21-13(11-20)12-25-18(21)24/h3-6,13H,2,7-12H2,1H3/t13-/m0/s1
InChIKeyVXTHTGPUKYNXGQ-ZDUSSCGKSA-N
MW342.40 g/mol
LogP1.65
Rot. Bonds4

About (8aS)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

(8aS)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 124757215) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (8aS)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aS)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID124757215
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(8aS)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCCc1nc2ccccc2n1CCC(=O)N1CCN2C(=O)OC[C@@H]2C1
InChIInChI=1S/C18H22N4O3/c1-2-16-19-14-5-3-4-6-15(14)22(16)8-7-17(23)20-9-10-21-13(11-20)12-25-18(21)24/h3-6,13H,2,7-12H2,1H3/t13-/m0/s1
InChIKeyVXTHTGPUKYNXGQ-ZDUSSCGKSA-N
XLogP1.65
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5R)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135103700
3-(2-ethylbenzimidazol-1-yl)-1-[(3S)-3-phenoxypyrrolidin-1-yl]propan-1-one
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3-(2-ethylbenzimidazol-1-yl)propanoic acid chloride
CID 53347020
3-(2-ethylbenzimidazol-1-yl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]propanamide
CID 91839928
N-cyclopropyl-3-(2-ethylbenzimidazol-1-yl)propanamide
CID 115602213
1,7-bis(2-ethylbenzimidazol-1-yl)heptan-4-one
CID 139073818
3-(2-ethylbenzimidazol-1-yl)-N-(oxolan-3-ylmethyl)propanamide
CID 119068190
1'-[3-(2-ethylbenzimidazol-1-yl)propanoyl]spiro[2-oxa-6-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8,4'-piperidine]-7-one
CID 133065995
3-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 51066922
[1-[3-[2-(hydroxymethyl)benzimidazol-1-yl]propanoyl]pyrrolidin-3-yl]methanesulfonamide
CID 118783915
3-(2-ethylbenzimidazol-1-yl)-N-methylsulfonylpropanamide
CID 154814647
1-[(3R,4R)-3-(3,8-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-4-methylpiperidin-1-yl]-3-(2-ethylbenzimidazol-1-yl)propan-1-one
CID 58078617

Frequently Asked Questions

What is the IUPAC name of (8aS)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of (8aS)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 124757215) is (8aS)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for (8aS)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for (8aS)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is CCc1nc2ccccc2n1CCC(=O)N1CCN2C(=O)OC[C@@H]2C1.
What is the InChIKey of (8aS)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is VXTHTGPUKYNXGQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-2-16-19-14-5-3-4-6-15(14)22(16)8-7-17(23)20-9-10-21-13(11-20)12-25-18(21)24/h3-6,13H,2,7-12H2,1H3/t13-/m0/s1.
What are the key properties of (8aS)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
(8aS)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 342.40 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-[3-(2-ethylbenzimidazol-1-yl)propanoyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 124757215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).