13-oxa-10,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-one;dihydrate

C11H8N4O4 — CID 18527941

IUPAC13-oxa-10,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-one;dihydrate
SMILESO.O.O=C1c2ccccc2-c2nc3nonc3nc21
InChIInChI=1S/C11H4N4O2.2H2O/c16-9-6-4-2-1-3-5(6)7-8(9)13-11-10(12-7)14-17-15-11;;/h1-4H;2*1H2
InChIKeyLKKOUQQVXTWTSA-UHFFFAOYSA-N
MW260.21 g/mol
LogP-0.43
Rot. Bonds

About 13-oxa-10,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-one;dihydrate

13-oxa-10,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-one;dihydrate (PubChem CID 18527941) has the molecular formula C11H8N4O4 and a molecular weight of 260.21 g/mol. Its IUPAC name is 13-oxa-10,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-one;dihydrate.

Molecular Properties

Compound Name13-oxa-10,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-one;dihydrate
PubChem CID18527941
Molecular FormulaC11H8N4O4
Molecular Weight260.21 g/mol
Exact Mass260.05
IUPAC Name13-oxa-10,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-one;dihydrate
SMILESO.O.O=C1c2ccccc2-c2nc3nonc3nc21
InChIInChI=1S/C11H4N4O2.2H2O/c16-9-6-4-2-1-3-5(6)7-8(9)13-11-10(12-7)14-17-15-11;;/h1-4H;2*1H2
InChIKeyLKKOUQQVXTWTSA-UHFFFAOYSA-N
XLogP-0.43
TPSA144.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-oxa-10,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-one;dihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-oxa-10,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-one;dihydrate?
The IUPAC name of 13-oxa-10,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-one;dihydrate (CID 18527941) is 13-oxa-10,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-one;dihydrate.
What is the SMILES notation for 13-oxa-10,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-one;dihydrate?
The canonical SMILES for 13-oxa-10,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-one;dihydrate is O.O.O=C1c2ccccc2-c2nc3nonc3nc21.
What is the InChIKey of 13-oxa-10,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-one;dihydrate?
The InChIKey is LKKOUQQVXTWTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4N4O2.2H2O/c16-9-6-4-2-1-3-5(6)7-8(9)13-11-10(12-7)14-17-15-11;;/h1-4H;2*1H2.
What are the key properties of 13-oxa-10,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-one;dihydrate?
13-oxa-10,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-one;dihydrate has a molecular weight of 260.21 g/mol, XLogP of -0.43, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxa-10,12,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-one;dihydrate is sourced from PubChem (CID 18527941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).