(7S)-7-hydroxy-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undec-1(8)-en-10-one

C6H8N4O3 — CID 138747923

IUPAC(7S)-7-hydroxy-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undec-1(8)-en-10-one
SMILESO=c1[nH]c2c([nH]1)[C@H](O)NC1OC1N2
InChIInChI=1S/C6H8N4O3/c11-3-1-2(9-6(12)7-1)8-4-5(10-3)13-4/h3-5,8,10-11H,(H2,7,9,12)/t3-,4?,5?/m0/s1
InChIKeyBJLSHDLNICDOLJ-KLFYCJEISA-N
MW184.16 g/mol
LogP-1.61
Rot. Bonds

About (7S)-7-hydroxy-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undec-1(8)-en-10-one

(7S)-7-hydroxy-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undec-1(8)-en-10-one (PubChem CID 138747923) has the molecular formula C6H8N4O3 and a molecular weight of 184.16 g/mol. Its IUPAC name is (7S)-7-hydroxy-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undec-1(8)-en-10-one.

Molecular Properties

Compound Name(7S)-7-hydroxy-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undec-1(8)-en-10-one
PubChem CID138747923
Molecular FormulaC6H8N4O3
Molecular Weight184.16 g/mol
Exact Mass184.06
IUPAC Name(7S)-7-hydroxy-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undec-1(8)-en-10-one
SMILESO=c1[nH]c2c([nH]1)[C@H](O)NC1OC1N2
InChIInChI=1S/C6H8N4O3/c11-3-1-2(9-6(12)7-1)8-4-5(10-3)13-4/h3-5,8,10-11H,(H2,7,9,12)/t3-,4?,5?/m0/s1
InChIKeyBJLSHDLNICDOLJ-KLFYCJEISA-N
XLogP-1.61
TPSA105.47 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 5-1.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-hydroxy-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undec-1(8)-en-10-one?
The IUPAC name of (7S)-7-hydroxy-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undec-1(8)-en-10-one (CID 138747923) is (7S)-7-hydroxy-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undec-1(8)-en-10-one.
What is the SMILES notation for (7S)-7-hydroxy-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undec-1(8)-en-10-one?
The canonical SMILES for (7S)-7-hydroxy-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undec-1(8)-en-10-one is O=c1[nH]c2c([nH]1)[C@H](O)NC1OC1N2.
What is the InChIKey of (7S)-7-hydroxy-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undec-1(8)-en-10-one?
The InChIKey is BJLSHDLNICDOLJ-KLFYCJEISA-N. The full InChI is InChI=1S/C6H8N4O3/c11-3-1-2(9-6(12)7-1)8-4-5(10-3)13-4/h3-5,8,10-11H,(H2,7,9,12)/t3-,4?,5?/m0/s1.
What are the key properties of (7S)-7-hydroxy-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undec-1(8)-en-10-one?
(7S)-7-hydroxy-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undec-1(8)-en-10-one has a molecular weight of 184.16 g/mol, XLogP of -1.61, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-hydroxy-4-oxa-2,6,9,11-tetrazatricyclo[6.3.0.03,5]undec-1(8)-en-10-one is sourced from PubChem (CID 138747923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).