2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]isoindole-1,3-dione

C24H21FN6O5 — CID 172611126

IUPAC2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1CCN(N2C(=O)c3ccc(CN4CCN(c5noc6cc(F)ccc56)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C24H21FN6O5/c25-15-2-4-17-19(12-15)36-27-21(17)29-9-7-28(8-10-29)13-14-1-3-16-18(11-14)23(34)31(22(16)33)30-6-5-20(32)26-24(30)35/h1-4,11-12H,5-10,13H2,(H,26,32,35)
InChIKeyVWBJVUXJRIUYLU-UHFFFAOYSA-N
MW492.47 g/mol
LogP1.74
Rot. Bonds4

About 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]isoindole-1,3-dione

2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 172611126) has the molecular formula C24H21FN6O5 and a molecular weight of 492.47 g/mol. Its IUPAC name is 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]isoindole-1,3-dione
PubChem CID172611126
Molecular FormulaC24H21FN6O5
Molecular Weight492.47 g/mol
Exact Mass492.16
IUPAC Name2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1CCN(N2C(=O)c3ccc(CN4CCN(c5noc6cc(F)ccc56)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C24H21FN6O5/c25-15-2-4-17-19(12-15)36-27-21(17)29-9-7-28(8-10-29)13-14-1-3-16-18(11-14)23(34)31(22(16)33)30-6-5-20(32)26-24(30)35/h1-4,11-12H,5-10,13H2,(H,26,32,35)
InChIKeyVWBJVUXJRIUYLU-UHFFFAOYSA-N
XLogP1.74
TPSA119.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[(4-phenylpiperazin-1-yl)methyl]isoindole-1,3-dione
CID 172611076
5-[[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
CID 172611170
5-[[4-(3-bromo-4-pyridinyl)piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
CID 172611329
5-[[4-[3-chloro-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
CID 172610714
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-(hydroxymethyl)isoindole-1,3-dione
CID 172610462
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(N-pyridin-2-ylanilino)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 172611042
5-[[4-(4-bromophenyl)piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
CID 172611051
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[(4-isoquinolin-5-ylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 172611356
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[(4-thiophen-3-ylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 172610964
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]isoindole-1,3-dione
CID 172611125
1-[6-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
CID 172611352
6-fluoro-3-piperazin-1-yl-1,2-benzoxazole
CID 19805377

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]isoindole-1,3-dione (CID 172611126) is 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]isoindole-1,3-dione is O=C1CCN(N2C(=O)c3ccc(CN4CCN(c5noc6cc(F)ccc56)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is VWBJVUXJRIUYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O5/c25-15-2-4-17-19(12-15)36-27-21(17)29-9-7-28(8-10-29)13-14-1-3-16-18(11-14)23(34)31(22(16)33)30-6-5-20(32)26-24(30)35/h1-4,11-12H,5-10,13H2,(H,26,32,35).
What are the key properties of 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]isoindole-1,3-dione?
2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 492.47 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1,3-diazinan-1-yl)-5-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 172611126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).