oxolan-2-yl-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone

C14H22N4O2 — CID 45217136

IUPACoxolan-2-yl-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone
SMILESCC(C)c1nnc2n1CCN(C(=O)C1CCCO1)CC2
InChIInChI=1S/C14H22N4O2/c1-10(2)13-16-15-12-5-6-17(7-8-18(12)13)14(19)11-4-3-9-20-11/h10-11H,3-9H2,1-2H3
InChIKeyTZTJRJYXSGOZDA-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.97
Rot. Bonds2

About oxolan-2-yl-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone

oxolan-2-yl-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone (PubChem CID 45217136) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is oxolan-2-yl-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone.

Molecular Properties

Compound Nameoxolan-2-yl-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone
PubChem CID45217136
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Nameoxolan-2-yl-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone
SMILESCC(C)c1nnc2n1CCN(C(=O)C1CCCO1)CC2
InChIInChI=1S/C14H22N4O2/c1-10(2)13-16-15-12-5-6-17(7-8-18(12)13)14(19)11-4-3-9-20-11/h10-11H,3-9H2,1-2H3
InChIKeyTZTJRJYXSGOZDA-UHFFFAOYSA-N
XLogP0.97
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of oxolan-2-yl-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone?
The IUPAC name of oxolan-2-yl-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone (CID 45217136) is oxolan-2-yl-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone.
What is the SMILES notation for oxolan-2-yl-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone?
The canonical SMILES for oxolan-2-yl-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone is CC(C)c1nnc2n1CCN(C(=O)C1CCCO1)CC2.
What is the InChIKey of oxolan-2-yl-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone?
The InChIKey is TZTJRJYXSGOZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-10(2)13-16-15-12-5-6-17(7-8-18(12)13)14(19)11-4-3-9-20-11/h10-11H,3-9H2,1-2H3.
What are the key properties of oxolan-2-yl-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone?
oxolan-2-yl-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone has a molecular weight of 278.36 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-yl-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone is sourced from PubChem (CID 45217136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).