1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-3-phenylprop-2-en-1-one

C20H24N4O2 — CID 171156687

IUPAC1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-3-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)N1CCc2nc(C3CCOCC3)nn2CC1
InChIInChI=1S/C20H24N4O2/c25-19(7-6-16-4-2-1-3-5-16)23-11-8-18-21-20(22-24(18)13-12-23)17-9-14-26-15-10-17/h1-7,17H,8-15H2
InChIKeyVZMAIWHWQOKANZ-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.27
Rot. Bonds3

About 1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-3-phenylprop-2-en-1-one

1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-3-phenylprop-2-en-1-one (PubChem CID 171156687) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-3-phenylprop-2-en-1-one
PubChem CID171156687
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-3-phenylprop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)N1CCc2nc(C3CCOCC3)nn2CC1
InChIInChI=1S/C20H24N4O2/c25-19(7-6-16-4-2-1-3-5-16)23-11-8-18-21-20(22-24(18)13-12-23)17-9-14-26-15-10-17/h1-7,17H,8-15H2
InChIKeyVZMAIWHWQOKANZ-UHFFFAOYSA-N
XLogP2.27
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-3-phenylprop-2-en-1-one with MolForge

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Related Compounds

(2-fluoro-4-methylphenyl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone
CID 162635150
3-[2-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 165427256
2-[methyl(pyridin-4-ylmethyl)amino]-1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]ethanone
CID 162626739
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
4-(3-phenylprop-2-enoyl)piperazine-1-carbaldehyde
CID 85433979
ethane;1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbaldehyde
CID 91411827
(E)-3-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9048300
3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carbonyl)-4-methyl-1-(1-phenylethyl)pyridin-2-one
CID 172660398
1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355
(Z)-3-phenyl-1-[(3R)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 129447731
5-[4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 14053735
(E)-1-[4-(2-cyclohexyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 42799539

Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-3-phenylprop-2-en-1-one (CID 171156687) is 1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-3-phenylprop-2-en-1-one is O=C(C=Cc1ccccc1)N1CCc2nc(C3CCOCC3)nn2CC1.
What is the InChIKey of 1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-3-phenylprop-2-en-1-one?
The InChIKey is VZMAIWHWQOKANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c25-19(7-6-16-4-2-1-3-5-16)23-11-8-18-21-20(22-24(18)13-12-23)17-9-14-26-15-10-17/h1-7,17H,8-15H2.
What are the key properties of 1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-3-phenylprop-2-en-1-one?
1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-3-phenylprop-2-en-1-one has a molecular weight of 352.44 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 171156687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).