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

C15H18N2O4 — CID 173225005

IUPAC6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide
SMILESNC(=O)C1CCOc2c(cccc2C(=O)N2CCCC2)O1
InChIInChI=1S/C15H18N2O4/c16-14(18)12-6-9-20-13-10(4-3-5-11(13)21-12)15(19)17-7-1-2-8-17/h3-5,12H,1-2,6-9H2,(H2,16,18)
InChIKeyTVQJFFIYGXWERG-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.94
Rot. Bonds2

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

6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide (PubChem CID 173225005) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide.

Molecular Properties

Compound Name6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide
PubChem CID173225005
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide
SMILESNC(=O)C1CCOc2c(cccc2C(=O)N2CCCC2)O1
InChIInChI=1S/C15H18N2O4/c16-14(18)12-6-9-20-13-10(4-3-5-11(13)21-12)15(19)17-7-1-2-8-17/h3-5,12H,1-2,6-9H2,(H2,16,18)
InChIKeyTVQJFFIYGXWERG-UHFFFAOYSA-N
XLogP0.94
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide
CID 173209490
(3-chloropiperidin-1-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 55188169
[3-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride
CID 119593436
2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid
CID 129341908
1,3-benzodioxol-4-yl-[(4R)-4-methylazepan-1-yl]methanone
CID 95021274
[2-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 63755916
2,3-dihydro-1,4-benzodioxin-5-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone
CID 138808800
2,3-dihydro-1,4-benzodioxin-5-yl-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 119999606
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 60955013
1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 43614573
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2H-tetrazol-5-yl)piperidin-1-yl]methanone
CID 167936088
2,3-dihydro-1,4-benzodioxin-5-yl-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]methanone
CID 91819170

Frequently Asked Questions

What is the IUPAC name of 6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide?
The IUPAC name of 6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide (CID 173225005) is 6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide.
What is the SMILES notation for 6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide?
The canonical SMILES for 6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide is NC(=O)C1CCOc2c(cccc2C(=O)N2CCCC2)O1.
What is the InChIKey of 6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide?
The InChIKey is TVQJFFIYGXWERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c16-14(18)12-6-9-20-13-10(4-3-5-11(13)21-12)15(19)17-7-1-2-8-17/h3-5,12H,1-2,6-9H2,(H2,16,18).
What are the key properties of 6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide?
6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide has a molecular weight of 290.32 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,5-benzodioxepine-2-carboxamide is sourced from PubChem (CID 173225005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).