3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone

C19H21N3O4 — CID 110815094

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)N1CCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C19H21N3O4/c23-18(14-4-5-16-17(13-14)26-12-2-11-25-16)21-7-9-22(10-8-21)19(24)15-3-1-6-20-15/h1,3-6,13,20H,2,7-12H2
InChIKeyWIMOWULBVGCXHP-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.77
Rot. Bonds2

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone (PubChem CID 110815094) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
PubChem CID110815094
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)N1CCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C19H21N3O4/c23-18(14-4-5-16-17(13-14)26-12-2-11-25-16)21-7-9-22(10-8-21)19(24)15-3-1-6-20-15/h1,3-6,13,20H,2,7-12H2
InChIKeyWIMOWULBVGCXHP-UHFFFAOYSA-N
XLogP1.77
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl(1H-pyrrol-2-yl)methanone
CID 63750334
(3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816676
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 27647571
(4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808135
cyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809302
1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]butan-1-one
CID 110799991
(3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 110815197
(3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808412
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410251
4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 32503491
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806206

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone (CID 110815094) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone is O=C(c1ccc2c(c1)OCCCO2)N1CCN(C(=O)c2ccc[nH]2)CC1.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone?
The InChIKey is WIMOWULBVGCXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c23-18(14-4-5-16-17(13-14)26-12-2-11-25-16)21-7-9-22(10-8-21)19(24)15-3-1-6-20-15/h1,3-6,13,20H,2,7-12H2.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone has a molecular weight of 355.39 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 110815094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).