1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)prop-2-en-1-one

C10H13N3O — CID 166423575

IUPAC1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCc2nccn2CC1
InChIInChI=1S/C10H13N3O/c1-2-10(14)13-5-3-9-11-4-6-12(9)7-8-13/h2,4,6H,1,3,5,7-8H2
InChIKeyGPIQXAAPAVNRSD-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.45
Rot. Bonds1

About 1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)prop-2-en-1-one

1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)prop-2-en-1-one (PubChem CID 166423575) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)prop-2-en-1-one
PubChem CID166423575
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCc2nccn2CC1
InChIInChI=1S/C10H13N3O/c1-2-10(14)13-5-3-9-11-4-6-12(9)7-8-13/h2,4,6H,1,3,5,7-8H2
InChIKeyGPIQXAAPAVNRSD-UHFFFAOYSA-N
XLogP0.45
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 110712648
N,N-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxamide
CID 115627322
2-bromo-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethanone
CID 63680123
6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
CID 10441661
N-cyclopropyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxamide
CID 115642001
(2S)-2-amino-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;dihydrochloride
CID 119874214
3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-oxopropanenitrile
CID 63025576
6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl-(2,6-dihydroxyphenyl)methanone
CID 103890482
1-(azetidin-1-yl)prop-2-en-1-one
CID 25230596
6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl-[(2R)-pyrrolidin-2-yl]methanone
CID 103814195
3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)cyclopent-2-en-1-one
CID 104787902
(2,6-dichloro-4-pyridinyl)-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone
CID 63015031

Frequently Asked Questions

What is the IUPAC name of 1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)prop-2-en-1-one?
The IUPAC name of 1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)prop-2-en-1-one (CID 166423575) is 1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)prop-2-en-1-one?
The canonical SMILES for 1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)prop-2-en-1-one is C=CC(=O)N1CCc2nccn2CC1.
What is the InChIKey of 1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)prop-2-en-1-one?
The InChIKey is GPIQXAAPAVNRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-2-10(14)13-5-3-9-11-4-6-12(9)7-8-13/h2,4,6H,1,3,5,7-8H2.
What are the key properties of 1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)prop-2-en-1-one?
1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)prop-2-en-1-one has a molecular weight of 191.23 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl)prop-2-en-1-one is sourced from PubChem (CID 166423575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).