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

C16H27N5O2 — CID 97405575

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]-[(2S)-oxolan-2-yl]methanone
SMILESCC(C)N(C)Cc1nnc2n1CCCN(C(=O)[C@@H]1CCCO1)C2
InChIInChI=1S/C16H27N5O2/c1-12(2)19(3)10-14-17-18-15-11-20(7-5-8-21(14)15)16(22)13-6-4-9-23-13/h12-13H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyBIYCFBIXGWCZGB-ZDUSSCGKSA-N
MW321.43 g/mol
LogP1.03
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]-[(2S)-oxolan-2-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]-[(2S)-oxolan-2-yl]methanone (PubChem CID 97405575) 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]-[(2S)-oxolan-2-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]-[(2S)-oxolan-2-yl]methanone
PubChem CID97405575
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]-[(2S)-oxolan-2-yl]methanone
SMILESCC(C)N(C)Cc1nnc2n1CCCN(C(=O)[C@@H]1CCCO1)C2
InChIInChI=1S/C16H27N5O2/c1-12(2)19(3)10-14-17-18-15-11-20(7-5-8-21(14)15)16(22)13-6-4-9-23-13/h12-13H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyBIYCFBIXGWCZGB-ZDUSSCGKSA-N
XLogP1.03
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 ≤ 51.03
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]-[(2S)-oxolan-2-yl]methanone with MolForge

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

Launch Full Analysis

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]-[(2S)-oxolan-2-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]-[(2S)-oxolan-2-yl]methanone (CID 97405575) 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]-[(2S)-oxolan-2-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]-[(2S)-oxolan-2-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]-[(2S)-oxolan-2-yl]methanone is CC(C)N(C)Cc1nnc2n1CCCN(C(=O)[C@@H]1CCCO1)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]-[(2S)-oxolan-2-yl]methanone?
The InChIKey is BIYCFBIXGWCZGB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-12(2)19(3)10-14-17-18-15-11-20(7-5-8-21(14)15)16(22)13-6-4-9-23-13/h12-13H,4-11H2,1-3H3/t13-/m0/s1.
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]-[(2S)-oxolan-2-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]-[(2S)-oxolan-2-yl]methanone has a molecular weight of 321.43 g/mol, XLogP of 1.03, 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]-[(2S)-oxolan-2-yl]methanone is sourced from PubChem (CID 97405575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).