6-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide

C16H21N3O4 — CID 173209490

IUPAC6-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide
SMILESCN1CCN(C(=O)c2cccc3c2OCCC(C(N)=O)O3)CC1
InChIInChI=1S/C16H21N3O4/c1-18-6-8-19(9-7-18)16(21)11-3-2-4-12-14(11)22-10-5-13(23-12)15(17)20/h2-4,13H,5-10H2,1H3,(H2,17,20)
InChIKeyLTRICBLXVDGMHU-UHFFFAOYSA-N
MW319.36 g/mol
LogP0.09
Rot. Bonds2

About 6-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide

6-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide (PubChem CID 173209490) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 6-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide.

Molecular Properties

Compound Name6-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide
PubChem CID173209490
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name6-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide
SMILESCN1CCN(C(=O)c2cccc3c2OCCC(C(N)=O)O3)CC1
InChIInChI=1S/C16H21N3O4/c1-18-6-8-19(9-7-18)16(21)11-3-2-4-12-14(11)22-10-5-13(23-12)15(17)20/h2-4,13H,5-10H2,1H3,(H2,17,20)
InChIKeyLTRICBLXVDGMHU-UHFFFAOYSA-N
XLogP0.09
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide?
The IUPAC name of 6-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide (CID 173209490) is 6-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide.
What is the SMILES notation for 6-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide?
The canonical SMILES for 6-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide is CN1CCN(C(=O)c2cccc3c2OCCC(C(N)=O)O3)CC1.
What is the InChIKey of 6-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide?
The InChIKey is LTRICBLXVDGMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-18-6-8-19(9-7-18)16(21)11-3-2-4-12-14(11)22-10-5-13(23-12)15(17)20/h2-4,13H,5-10H2,1H3,(H2,17,20).
What are the key properties of 6-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide?
6-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide has a molecular weight of 319.36 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide is sourced from PubChem (CID 173209490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).