2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one

C24H28ClN3O3 — CID 19375635

IUPAC2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1CCCCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1
InChIInChI=1S/C24H28ClN3O3/c25-19-15-21(23-22(16-19)30-13-14-31-23)27-11-9-26(10-12-27)7-3-4-8-28-17-18-5-1-2-6-20(18)24(28)29/h1-2,5-6,15-16H,3-4,7-14,17H2
InChIKeyDRLSZODJTNDRJL-UHFFFAOYSA-N
MW441.96 g/mol
LogP3.67
Rot. Bonds6

About 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one

2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one (PubChem CID 19375635) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one
PubChem CID19375635
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1CCCCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1
InChIInChI=1S/C24H28ClN3O3/c25-19-15-21(23-22(16-19)30-13-14-31-23)27-11-9-26(10-12-27)7-3-4-8-28-17-18-5-1-2-6-20(18)24(28)29/h1-2,5-6,15-16H,3-4,7-14,17H2
InChIKeyDRLSZODJTNDRJL-UHFFFAOYSA-N
XLogP3.67
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one?
The IUPAC name of 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one (CID 19375635) is 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one is O=C1c2ccccc2CN1CCCCN1CCN(c2cc(Cl)cc3c2OCCO3)CC1.
What is the InChIKey of 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one?
The InChIKey is DRLSZODJTNDRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c25-19-15-21(23-22(16-19)30-13-14-31-23)27-11-9-26(10-12-27)7-3-4-8-28-17-18-5-1-2-6-20(18)24(28)29/h1-2,5-6,15-16H,3-4,7-14,17H2.
What are the key properties of 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one?
2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one has a molecular weight of 441.96 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one is sourced from PubChem (CID 19375635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).