5-amino-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-3,3,4-tricarbonitrile

C22H10N6O — CID 132550924

IUPAC5-amino-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-3,3,4-tricarbonitrile
SMILESN#CC1=C(N)Oc2c(c3nc4ccccc4nc3c3ccccc23)C1(C#N)C#N
InChIInChI=1S/C22H10N6O/c23-9-14-21(26)29-20-13-6-2-1-5-12(13)18-19(17(20)22(14,10-24)11-25)28-16-8-4-3-7-15(16)27-18/h1-8H,26H2
InChIKeyBCOFPMRQBXLFNL-UHFFFAOYSA-N
MW374.36 g/mol
LogP3.31
Rot. Bonds

About 5-amino-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-3,3,4-tricarbonitrile

5-amino-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-3,3,4-tricarbonitrile (PubChem CID 132550924) has the molecular formula C22H10N6O and a molecular weight of 374.36 g/mol. Its IUPAC name is 5-amino-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-3,3,4-tricarbonitrile.

Molecular Properties

Compound Name5-amino-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-3,3,4-tricarbonitrile
PubChem CID132550924
Molecular FormulaC22H10N6O
Molecular Weight374.36 g/mol
Exact Mass374.09
IUPAC Name5-amino-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-3,3,4-tricarbonitrile
SMILESN#CC1=C(N)Oc2c(c3nc4ccccc4nc3c3ccccc23)C1(C#N)C#N
InChIInChI=1S/C22H10N6O/c23-9-14-21(26)29-20-13-6-2-1-5-12(13)18-19(17(20)22(14,10-24)11-25)28-16-8-4-3-7-15(16)27-18/h1-8H,26H2
InChIKeyBCOFPMRQBXLFNL-UHFFFAOYSA-N
XLogP3.31
TPSA132.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-3,3,4-tricarbonitrile?
The IUPAC name of 5-amino-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-3,3,4-tricarbonitrile (CID 132550924) is 5-amino-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-3,3,4-tricarbonitrile.
What is the SMILES notation for 5-amino-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-3,3,4-tricarbonitrile?
The canonical SMILES for 5-amino-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-3,3,4-tricarbonitrile is N#CC1=C(N)Oc2c(c3nc4ccccc4nc3c3ccccc23)C1(C#N)C#N.
What is the InChIKey of 5-amino-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-3,3,4-tricarbonitrile?
The InChIKey is BCOFPMRQBXLFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10N6O/c23-9-14-21(26)29-20-13-6-2-1-5-12(13)18-19(17(20)22(14,10-24)11-25)28-16-8-4-3-7-15(16)27-18/h1-8H,26H2.
What are the key properties of 5-amino-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-3,3,4-tricarbonitrile?
5-amino-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-3,3,4-tricarbonitrile has a molecular weight of 374.36 g/mol, XLogP of 3.31, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-3,3,4-tricarbonitrile is sourced from PubChem (CID 132550924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).