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

C16H27N5O2 — CID 131697357

IUPAC[3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone
SMILESCC(C)N(C)Cc1nnc2n1CCCN(C(=O)C1CCOC1)C2
InChIInChI=1S/C16H27N5O2/c1-12(2)19(3)9-14-17-18-15-10-20(6-4-7-21(14)15)16(22)13-5-8-23-11-13/h12-13H,4-11H2,1-3H3
InChIKeySCSYWSMLTLZDHZ-UHFFFAOYSA-N
MW321.43 g/mol
LogP0.89
Rot. Bonds4

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

[3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone (PubChem CID 131697357) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is [3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name[3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone
PubChem CID131697357
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name[3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone
SMILESCC(C)N(C)Cc1nnc2n1CCCN(C(=O)C1CCOC1)C2
InChIInChI=1S/C16H27N5O2/c1-12(2)19(3)9-14-17-18-15-10-20(6-4-7-21(14)15)16(22)13-5-8-23-11-13/h12-13H,4-11H2,1-3H3
InChIKeySCSYWSMLTLZDHZ-UHFFFAOYSA-N
XLogP0.89
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone?
The IUPAC name of [3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone (CID 131697357) is [3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone.
What is the SMILES notation for [3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone?
The canonical SMILES for [3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone is CC(C)N(C)Cc1nnc2n1CCCN(C(=O)C1CCOC1)C2.
What is the InChIKey of [3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone?
The InChIKey is SCSYWSMLTLZDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-12(2)19(3)9-14-17-18-15-10-20(6-4-7-21(14)15)16(22)13-5-8-23-11-13/h12-13H,4-11H2,1-3H3.
What are the key properties of [3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone?
[3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone has a molecular weight of 321.43 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 131697357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).