3-methyl-1-(quinolin-6-ylmethyl)-1,4-diazepane-2,5-dione

C16H17N3O2 — CID 64881992

IUPAC3-methyl-1-(quinolin-6-ylmethyl)-1,4-diazepane-2,5-dione
SMILESCC1NC(=O)CCN(Cc2ccc3ncccc3c2)C1=O
InChIInChI=1S/C16H17N3O2/c1-11-16(21)19(8-6-15(20)18-11)10-12-4-5-14-13(9-12)3-2-7-17-14/h2-5,7,9,11H,6,8,10H2,1H3,(H,18,20)
InChIKeyKLKWLLPYVPKHNX-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.47
Rot. Bonds2

About 3-methyl-1-(quinolin-6-ylmethyl)-1,4-diazepane-2,5-dione

3-methyl-1-(quinolin-6-ylmethyl)-1,4-diazepane-2,5-dione (PubChem CID 64881992) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-methyl-1-(quinolin-6-ylmethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-(quinolin-6-ylmethyl)-1,4-diazepane-2,5-dione
PubChem CID64881992
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name3-methyl-1-(quinolin-6-ylmethyl)-1,4-diazepane-2,5-dione
SMILESCC1NC(=O)CCN(Cc2ccc3ncccc3c2)C1=O
InChIInChI=1S/C16H17N3O2/c1-11-16(21)19(8-6-15(20)18-11)10-12-4-5-14-13(9-12)3-2-7-17-14/h2-5,7,9,11H,6,8,10H2,1H3,(H,18,20)
InChIKeyKLKWLLPYVPKHNX-UHFFFAOYSA-N
XLogP1.47
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(quinolin-6-ylmethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-methyl-1-(quinolin-6-ylmethyl)-1,4-diazepane-2,5-dione (CID 64881992) is 3-methyl-1-(quinolin-6-ylmethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-methyl-1-(quinolin-6-ylmethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-methyl-1-(quinolin-6-ylmethyl)-1,4-diazepane-2,5-dione is CC1NC(=O)CCN(Cc2ccc3ncccc3c2)C1=O.
What is the InChIKey of 3-methyl-1-(quinolin-6-ylmethyl)-1,4-diazepane-2,5-dione?
The InChIKey is KLKWLLPYVPKHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-11-16(21)19(8-6-15(20)18-11)10-12-4-5-14-13(9-12)3-2-7-17-14/h2-5,7,9,11H,6,8,10H2,1H3,(H,18,20).
What are the key properties of 3-methyl-1-(quinolin-6-ylmethyl)-1,4-diazepane-2,5-dione?
3-methyl-1-(quinolin-6-ylmethyl)-1,4-diazepane-2,5-dione has a molecular weight of 283.33 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(quinolin-6-ylmethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64881992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).