2-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione

C14H19N3O3 — CID 106376977

IUPAC2-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESCCc1cnc(CN2CCC(=O)N3CCCC3C2=O)o1
InChIInChI=1S/C14H19N3O3/c1-2-10-8-15-12(20-10)9-16-7-5-13(18)17-6-3-4-11(17)14(16)19/h8,11H,2-7,9H2,1H3
InChIKeyAHSQSWDXTICTRE-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.96
Rot. Bonds3

About 2-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione

2-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 106376977) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name2-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
PubChem CID106376977
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
SMILESCCc1cnc(CN2CCC(=O)N3CCCC3C2=O)o1
InChIInChI=1S/C14H19N3O3/c1-2-10-8-15-12(20-10)9-16-7-5-13(18)17-6-3-4-11(17)14(16)19/h8,11H,2-7,9H2,1H3
InChIKeyAHSQSWDXTICTRE-UHFFFAOYSA-N
XLogP0.96
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione with MolForge

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Related Compounds

2-[(5-ethyl-1,3-oxazol-2-yl)methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 75422761
2-propyl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944247
9-[(5-ethyl-1,3-oxazol-2-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-one
CID 114180880
2-[(3-methyl-4-pyridinyl)methyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 114702131
8-[(5-ethyl-1,3-oxazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
CID 106376386
2-[(4-methylphenyl)methyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79918530
2-(2-methylprop-2-enyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 114619338
2-pent-3-ynyl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 116645639
2-(thiophen-2-ylmethyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79932143
2-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 106409760
1-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3-methylpiperidin-4-one
CID 106373083
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 71857463

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 2-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione (CID 106376977) is 2-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione.
What is the SMILES notation for 2-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 2-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is CCc1cnc(CN2CCC(=O)N3CCCC3C2=O)o1.
What is the InChIKey of 2-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is AHSQSWDXTICTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-2-10-8-15-12(20-10)9-16-7-5-13(18)17-6-3-4-11(17)14(16)19/h8,11H,2-7,9H2,1H3.
What are the key properties of 2-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione?
2-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 277.32 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 106376977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).