2-[1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;hydrochloride

C16H24ClN3O4 — CID 119415175

IUPAC2-[1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;hydrochloride
SMILESCC(C(=O)N1CCCNCC1)N1C(=O)C2C3CCC(O3)C2C1=O.Cl
InChIInChI=1S/C16H23N3O4.ClH/c1-9(14(20)18-7-2-5-17-6-8-18)19-15(21)12-10-3-4-11(23-10)13(12)16(19)22;/h9-13,17H,2-8H2,1H3;1H
InChIKeySOEKMFQYBJKLQU-UHFFFAOYSA-N
MW357.84 g/mol
LogP-0.22
Rot. Bonds2

About 2-[1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;hydrochloride

2-[1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;hydrochloride (PubChem CID 119415175) has the molecular formula C16H24ClN3O4 and a molecular weight of 357.84 g/mol. Its IUPAC name is 2-[1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;hydrochloride
PubChem CID119415175
Molecular FormulaC16H24ClN3O4
Molecular Weight357.84 g/mol
Exact Mass357.15
IUPAC Name2-[1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;hydrochloride
SMILESCC(C(=O)N1CCCNCC1)N1C(=O)C2C3CCC(O3)C2C1=O.Cl
InChIInChI=1S/C16H23N3O4.ClH/c1-9(14(20)18-7-2-5-17-6-8-18)19-15(21)12-10-3-4-11(23-10)13(12)16(19)22;/h9-13,17H,2-8H2,1H3;1H
InChIKeySOEKMFQYBJKLQU-UHFFFAOYSA-N
XLogP-0.22
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;hydrochloride (CID 119415175) is 2-[1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;hydrochloride is CC(C(=O)N1CCCNCC1)N1C(=O)C2C3CCC(O3)C2C1=O.Cl.
What is the InChIKey of 2-[1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;hydrochloride?
The InChIKey is SOEKMFQYBJKLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4.ClH/c1-9(14(20)18-7-2-5-17-6-8-18)19-15(21)12-10-3-4-11(23-10)13(12)16(19)22;/h9-13,17H,2-8H2,1H3;1H.
What are the key properties of 2-[1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;hydrochloride?
2-[1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;hydrochloride has a molecular weight of 357.84 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 119415175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).