2-ethoxy-1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone

C15H23N3O3 — CID 97462312

IUPAC2-ethoxy-1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
SMILESC=CCOC[C@H]1CN(C(=O)COCC)Cc2nccn2C1
InChIInChI=1S/C15H23N3O3/c1-3-7-21-11-13-8-17-6-5-16-14(17)10-18(9-13)15(19)12-20-4-2/h3,5-6,13H,1,4,7-12H2,2H3/t13-/m1/s1
InChIKeyLTIPKSSAPQUTPG-CYBMUJFWSA-N
MW293.37 g/mol
LogP1.08
Rot. Bonds7

About 2-ethoxy-1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone

2-ethoxy-1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone (PubChem CID 97462312) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-ethoxy-1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone.

Molecular Properties

Compound Name2-ethoxy-1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
PubChem CID97462312
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name2-ethoxy-1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
SMILESC=CCOC[C@H]1CN(C(=O)COCC)Cc2nccn2C1
InChIInChI=1S/C15H23N3O3/c1-3-7-21-11-13-8-17-6-5-16-14(17)10-18(9-13)15(19)12-20-4-2/h3,5-6,13H,1,4,7-12H2,2H3/t13-/m1/s1
InChIKeyLTIPKSSAPQUTPG-CYBMUJFWSA-N
XLogP1.08
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[6-[(dimethylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-ethoxyethanone
CID 118739501
2-ethoxy-1-[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
CID 131661278
2-ethoxy-1-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
CID 118744940
2-ethoxy-1-[(6R)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
CID 97462833
1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-thiophen-3-ylethanone
CID 97462305
N-cyclopentyl-6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
CID 131646561
(6S)-N-benzyl-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
CID 97462310
[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-(3-fluoro-4-pyridinyl)methanone
CID 131659174
2-methoxy-1-[6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
CID 118739329
6-(methoxymethyl)-N,N-dimethyl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
CID 131646208
1-pyrrolidin-1-yl-2-[[(6R)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a][1,4]diazepin-6-yl]methoxy]ethanone
CID 97381785
2-cyclopropyl-1-[6-(diethylaminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
CID 134069047

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone?
The IUPAC name of 2-ethoxy-1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone (CID 97462312) is 2-ethoxy-1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone.
What is the SMILES notation for 2-ethoxy-1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone?
The canonical SMILES for 2-ethoxy-1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone is C=CCOC[C@H]1CN(C(=O)COCC)Cc2nccn2C1.
What is the InChIKey of 2-ethoxy-1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone?
The InChIKey is LTIPKSSAPQUTPG-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-7-21-11-13-8-17-6-5-16-14(17)10-18(9-13)15(19)12-20-4-2/h3,5-6,13H,1,4,7-12H2,2H3/t13-/m1/s1.
What are the key properties of 2-ethoxy-1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone?
2-ethoxy-1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone has a molecular weight of 293.37 g/mol, XLogP of 1.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[(6R)-6-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone is sourced from PubChem (CID 97462312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).