1-[4-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]ethanone

C11H16ClN5O2 — CID 55124643

IUPAC1-[4-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1nc(Cl)nc(N2CCCN(C(C)=O)CC2)n1
InChIInChI=1S/C11H16ClN5O2/c1-8(18)16-4-3-5-17(7-6-16)10-13-9(12)14-11(15-10)19-2/h3-7H2,1-2H3
InChIKeyGAODFJVEXQHFTI-UHFFFAOYSA-N
MW285.74 g/mol
LogP0.59
Rot. Bonds2

About 1-[4-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]ethanone

1-[4-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 55124643) has the molecular formula C11H16ClN5O2 and a molecular weight of 285.74 g/mol. Its IUPAC name is 1-[4-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID55124643
Molecular FormulaC11H16ClN5O2
Molecular Weight285.74 g/mol
Exact Mass285.10
IUPAC Name1-[4-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1nc(Cl)nc(N2CCCN(C(C)=O)CC2)n1
InChIInChI=1S/C11H16ClN5O2/c1-8(18)16-4-3-5-17(7-6-16)10-13-9(12)14-11(15-10)19-2/h3-7H2,1-2H3
InChIKeyGAODFJVEXQHFTI-UHFFFAOYSA-N
XLogP0.59
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.74
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]ethanone 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 1-[4-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]ethanone (CID 55124643) is 1-[4-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]ethanone is COc1nc(Cl)nc(N2CCCN(C(C)=O)CC2)n1.
What is the InChIKey of 1-[4-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is GAODFJVEXQHFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5O2/c1-8(18)16-4-3-5-17(7-6-16)10-13-9(12)14-11(15-10)19-2/h3-7H2,1-2H3.
What are the key properties of 1-[4-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]ethanone?
1-[4-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 285.74 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 55124643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).