3-oxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one

C17H22N4O2 — CID 86299794

IUPAC3-oxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one
SMILESO=C1NCCCCCCCCNc2cc(ccn2)-c2nc1co2
InChIInChI=1S/C17H22N4O2/c22-16-14-12-23-17(21-14)13-7-10-19-15(11-13)18-8-5-3-1-2-4-6-9-20-16/h7,10-12H,1-6,8-9H2,(H,18,19)(H,20,22)
InChIKeyVJIHOCSQPZTLPT-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.23
Rot. Bonds

About 3-oxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one

3-oxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one (PubChem CID 86299794) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-oxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one.

Molecular Properties

Compound Name3-oxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one
PubChem CID86299794
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name3-oxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one
SMILESO=C1NCCCCCCCCNc2cc(ccn2)-c2nc1co2
InChIInChI=1S/C17H22N4O2/c22-16-14-12-23-17(21-14)13-7-10-19-15(11-13)18-8-5-3-1-2-4-6-9-20-16/h7,10-12H,1-6,8-9H2,(H,18,19)(H,20,22)
InChIKeyVJIHOCSQPZTLPT-UHFFFAOYSA-N
XLogP3.23
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-oxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one?
The IUPAC name of 3-oxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one (CID 86299794) is 3-oxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one.
What is the SMILES notation for 3-oxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one?
The canonical SMILES for 3-oxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one is O=C1NCCCCCCCCNc2cc(ccn2)-c2nc1co2.
What is the InChIKey of 3-oxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one?
The InChIKey is VJIHOCSQPZTLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c22-16-14-12-23-17(21-14)13-7-10-19-15(11-13)18-8-5-3-1-2-4-6-9-20-16/h7,10-12H,1-6,8-9H2,(H,18,19)(H,20,22).
What are the key properties of 3-oxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one?
3-oxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one has a molecular weight of 314.39 g/mol, XLogP of 3.23, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-7,16,18,22-tetrazatricyclo[15.3.1.12,5]docosa-1(21),2(22),4,17,19-pentaen-6-one is sourced from PubChem (CID 86299794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).