2-[[(1R,9S,10R)-5-imino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methoxy]isoindole-1,3-dione

C17H14N4O5 — CID 20704482

IUPAC2-[[(1R,9S,10R)-5-imino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methoxy]isoindole-1,3-dione
SMILES[H]/N=c1\ccn2c(n1)O[C@H]1C[C@H]2O[C@@H]1CON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H14N4O5/c18-13-5-6-20-14-7-11(26-17(20)19-13)12(25-14)8-24-21-15(22)9-3-1-2-4-10(9)16(21)23/h1-6,11-12,14,18H,7-8H2/b18-13+/t11-,12+,14+/m0/s1
InChIKeyCWFAYHDXUJWHEC-NQMXVKDASA-N
MW354.32 g/mol
LogP0.64
Rot. Bonds3

About 2-[[(1R,9S,10R)-5-imino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methoxy]isoindole-1,3-dione

2-[[(1R,9S,10R)-5-imino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methoxy]isoindole-1,3-dione (PubChem CID 20704482) has the molecular formula C17H14N4O5 and a molecular weight of 354.32 g/mol. Its IUPAC name is 2-[[(1R,9S,10R)-5-imino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(1R,9S,10R)-5-imino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methoxy]isoindole-1,3-dione
PubChem CID20704482
Molecular FormulaC17H14N4O5
Molecular Weight354.32 g/mol
Exact Mass354.10
IUPAC Name2-[[(1R,9S,10R)-5-imino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methoxy]isoindole-1,3-dione
SMILES[H]/N=c1\ccn2c(n1)O[C@H]1C[C@H]2O[C@@H]1CON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H14N4O5/c18-13-5-6-20-14-7-11(26-17(20)19-13)12(25-14)8-24-21-15(22)9-3-1-2-4-10(9)16(21)23/h1-6,11-12,14,18H,7-8H2/b18-13+/t11-,12+,14+/m0/s1
InChIKeyCWFAYHDXUJWHEC-NQMXVKDASA-N
XLogP0.64
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[(1R,9S,10R)-5-imino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methoxy]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,9S,10R)-5-imino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methoxy]isoindole-1,3-dione?
The IUPAC name of 2-[[(1R,9S,10R)-5-imino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methoxy]isoindole-1,3-dione (CID 20704482) is 2-[[(1R,9S,10R)-5-imino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(1R,9S,10R)-5-imino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[[(1R,9S,10R)-5-imino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methoxy]isoindole-1,3-dione is [H]/N=c1\ccn2c(n1)O[C@H]1C[C@H]2O[C@@H]1CON1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[(1R,9S,10R)-5-imino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methoxy]isoindole-1,3-dione?
The InChIKey is CWFAYHDXUJWHEC-NQMXVKDASA-N. The full InChI is InChI=1S/C17H14N4O5/c18-13-5-6-20-14-7-11(26-17(20)19-13)12(25-14)8-24-21-15(22)9-3-1-2-4-10(9)16(21)23/h1-6,11-12,14,18H,7-8H2/b18-13+/t11-,12+,14+/m0/s1.
What are the key properties of 2-[[(1R,9S,10R)-5-imino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methoxy]isoindole-1,3-dione?
2-[[(1R,9S,10R)-5-imino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methoxy]isoindole-1,3-dione has a molecular weight of 354.32 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,9S,10R)-5-imino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-10-yl]methoxy]isoindole-1,3-dione is sourced from PubChem (CID 20704482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).