(3S,10R)-5,12-dioxa-1,8-diazatricyclo[8.4.0.03,8]tetradecane-4,6,11,13-tetrone

C10H10N2O6 — CID 14726140

IUPAC(3S,10R)-5,12-dioxa-1,8-diazatricyclo[8.4.0.03,8]tetradecane-4,6,11,13-tetrone
SMILESO=C1CN2C[C@H]3C(=O)OC(=O)CN3C[C@@H]2C(=O)O1
InChIInChI=1S/C10H10N2O6/c13-7-3-11-1-5-9(15)17-8(14)4-12(5)2-6(11)10(16)18-7/h5-6H,1-4H2/t5-,6+
InChIKeyNBMRSSCUQDDLEJ-OLQVQODUSA-N
MW254.20 g/mol
LogP-2.49
Rot. Bonds

About (3S,10R)-5,12-dioxa-1,8-diazatricyclo[8.4.0.03,8]tetradecane-4,6,11,13-tetrone

(3S,10R)-5,12-dioxa-1,8-diazatricyclo[8.4.0.03,8]tetradecane-4,6,11,13-tetrone (PubChem CID 14726140) has the molecular formula C10H10N2O6 and a molecular weight of 254.20 g/mol. Its IUPAC name is (3S,10R)-5,12-dioxa-1,8-diazatricyclo[8.4.0.03,8]tetradecane-4,6,11,13-tetrone.

Molecular Properties

Compound Name(3S,10R)-5,12-dioxa-1,8-diazatricyclo[8.4.0.03,8]tetradecane-4,6,11,13-tetrone
PubChem CID14726140
Molecular FormulaC10H10N2O6
Molecular Weight254.20 g/mol
Exact Mass254.05
IUPAC Name(3S,10R)-5,12-dioxa-1,8-diazatricyclo[8.4.0.03,8]tetradecane-4,6,11,13-tetrone
SMILESO=C1CN2C[C@H]3C(=O)OC(=O)CN3C[C@@H]2C(=O)O1
InChIInChI=1S/C10H10N2O6/c13-7-3-11-1-5-9(15)17-8(14)4-12(5)2-6(11)10(16)18-7/h5-6H,1-4H2/t5-,6+
InChIKeyNBMRSSCUQDDLEJ-OLQVQODUSA-N
XLogP-2.49
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 5-2.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,10R)-5,12-dioxa-1,8-diazatricyclo[8.4.0.03,8]tetradecane-4,6,11,13-tetrone?
The IUPAC name of (3S,10R)-5,12-dioxa-1,8-diazatricyclo[8.4.0.03,8]tetradecane-4,6,11,13-tetrone (CID 14726140) is (3S,10R)-5,12-dioxa-1,8-diazatricyclo[8.4.0.03,8]tetradecane-4,6,11,13-tetrone.
What is the SMILES notation for (3S,10R)-5,12-dioxa-1,8-diazatricyclo[8.4.0.03,8]tetradecane-4,6,11,13-tetrone?
The canonical SMILES for (3S,10R)-5,12-dioxa-1,8-diazatricyclo[8.4.0.03,8]tetradecane-4,6,11,13-tetrone is O=C1CN2C[C@H]3C(=O)OC(=O)CN3C[C@@H]2C(=O)O1.
What is the InChIKey of (3S,10R)-5,12-dioxa-1,8-diazatricyclo[8.4.0.03,8]tetradecane-4,6,11,13-tetrone?
The InChIKey is NBMRSSCUQDDLEJ-OLQVQODUSA-N. The full InChI is InChI=1S/C10H10N2O6/c13-7-3-11-1-5-9(15)17-8(14)4-12(5)2-6(11)10(16)18-7/h5-6H,1-4H2/t5-,6+.
What are the key properties of (3S,10R)-5,12-dioxa-1,8-diazatricyclo[8.4.0.03,8]tetradecane-4,6,11,13-tetrone?
(3S,10R)-5,12-dioxa-1,8-diazatricyclo[8.4.0.03,8]tetradecane-4,6,11,13-tetrone has a molecular weight of 254.20 g/mol, XLogP of -2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R)-5,12-dioxa-1,8-diazatricyclo[8.4.0.03,8]tetradecane-4,6,11,13-tetrone is sourced from PubChem (CID 14726140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).