5-(1,4-diazepan-1-yl)-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione;hydrochloride

C16H21ClN4O4 — CID 175900965

IUPAC5-(1,4-diazepan-1-yl)-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione;hydrochloride
SMILESCl.O=C1c2ccc(N3CCCNCC3)cc2C(=O)N1C1CCONO1
InChIInChI=1S/C16H20N4O4.ClH/c21-15-12-3-2-11(19-7-1-5-17-6-8-19)10-13(12)16(22)20(15)14-4-9-23-18-24-14;/h2-3,10,14,17-18H,1,4-9H2;1H
InChIKeyKLRBLHCGJNREBC-UHFFFAOYSA-N
MW368.82 g/mol
LogP0.69
Rot. Bonds2

About 5-(1,4-diazepan-1-yl)-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione;hydrochloride

5-(1,4-diazepan-1-yl)-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione;hydrochloride (PubChem CID 175900965) has the molecular formula C16H21ClN4O4 and a molecular weight of 368.82 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-yl)-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name5-(1,4-diazepan-1-yl)-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione;hydrochloride
PubChem CID175900965
Molecular FormulaC16H21ClN4O4
Molecular Weight368.82 g/mol
Exact Mass368.13
IUPAC Name5-(1,4-diazepan-1-yl)-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione;hydrochloride
SMILESCl.O=C1c2ccc(N3CCCNCC3)cc2C(=O)N1C1CCONO1
InChIInChI=1S/C16H20N4O4.ClH/c21-15-12-3-2-11(19-7-1-5-17-6-8-19)10-13(12)16(22)20(15)14-4-9-23-18-24-14;/h2-3,10,14,17-18H,1,4-9H2;1H
InChIKeyKLRBLHCGJNREBC-UHFFFAOYSA-N
XLogP0.69
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(1,4-diazepan-1-yl)-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione;hydrochloride with MolForge

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione
CID 134413720
2-ethyl-5-piperazin-1-ylisoindole-1,3-dione
CID 117006287
2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;ethane;prop-1-ene
CID 142368742
5-(1,3-dioxo-5-piperazin-1-ylisoindol-2-yl)-6-oxopiperidine-3-carbaldehyde
CID 174370473
5-(1,4-diazepan-1-yl)-2-methyl-3H-isoindol-1-one
CID 69363809
5-(3,9-diazaspiro[5.5]undecan-3-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 171705610
5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
5-[2-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione
CID 175980570
4-(1,4-diazepan-1-yl)-2-methylbenzoic acid
CID 115760457
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 165136867
1-(3-cyclopentyloxy-4-methoxyphenyl)-1,4-diazepane
CID 143534246
2-(2,6-dioxopiperidin-3-yl)-5-(3-piperazin-1-ylazetidin-1-yl)isoindole-1,3-dione;ethane
CID 156709609

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-yl)-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione;hydrochloride?
The IUPAC name of 5-(1,4-diazepan-1-yl)-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione;hydrochloride (CID 175900965) is 5-(1,4-diazepan-1-yl)-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 5-(1,4-diazepan-1-yl)-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 5-(1,4-diazepan-1-yl)-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione;hydrochloride is Cl.O=C1c2ccc(N3CCCNCC3)cc2C(=O)N1C1CCONO1.
What is the InChIKey of 5-(1,4-diazepan-1-yl)-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione;hydrochloride?
The InChIKey is KLRBLHCGJNREBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4.ClH/c21-15-12-3-2-11(19-7-1-5-17-6-8-19)10-13(12)16(22)20(15)14-4-9-23-18-24-14;/h2-3,10,14,17-18H,1,4-9H2;1H.
What are the key properties of 5-(1,4-diazepan-1-yl)-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione;hydrochloride?
5-(1,4-diazepan-1-yl)-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione;hydrochloride has a molecular weight of 368.82 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-yl)-2-(1,3,2-dioxazinan-4-yl)isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 175900965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).