1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]pentan-1-one

C19H26N2O4 — CID 110800633

IUPAC1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCN(C(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C19H26N2O4/c1-2-3-5-18(22)20-8-10-21(11-9-20)19(23)15-6-7-16-17(14-15)25-13-4-12-24-16/h6-7,14H,2-5,8-13H2,1H3
InChIKeyDHBSOKURLNJKBK-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.32
Rot. Bonds4

About 1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]pentan-1-one

1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]pentan-1-one (PubChem CID 110800633) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]pentan-1-one
PubChem CID110800633
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCN(C(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C19H26N2O4/c1-2-3-5-18(22)20-8-10-21(11-9-20)19(23)15-6-7-16-17(14-15)25-13-4-12-24-16/h6-7,14H,2-5,8-13H2,1H3
InChIKeyDHBSOKURLNJKBK-UHFFFAOYSA-N
XLogP2.32
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]pentan-1-one with MolForge

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Related Compounds

1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]butan-1-one
CID 110799991
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 36869549
1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]pentan-1-one
CID 110368734
1-(4-acetylpiperazin-1-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pentane-1,5-dione
CID 110344524
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 32503491
1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 108547664
3-methyl-6-(4-pentanoyl-1,4-diazepane-1-carbonyl)-1,3-benzoxazol-2-one
CID 110806757
7-(4-butanoyl-1,4-diazepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 110806052
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806206
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride
CID 53314046
1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547998

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]pentan-1-one (CID 110800633) is 1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]pentan-1-one is CCCCC(=O)N1CCN(C(=O)c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]pentan-1-one?
The InChIKey is DHBSOKURLNJKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-2-3-5-18(22)20-8-10-21(11-9-20)19(23)15-6-7-16-17(14-15)25-13-4-12-24-16/h6-7,14H,2-5,8-13H2,1H3.
What are the key properties of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]pentan-1-one?
1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]pentan-1-one has a molecular weight of 346.43 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 110800633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).