5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene

C21H18N2O — CID 11404249

IUPAC5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene
SMILESCC1(C)CCc2c(c3ccccc3c3nc4ccccc4nc23)O1
InChIInChI=1S/C21H18N2O/c1-21(2)12-11-15-19-18(22-16-9-5-6-10-17(16)23-19)13-7-3-4-8-14(13)20(15)24-21/h3-10H,11-12H2,1-2H3
InChIKeyFZDDZFZNAODGER-UHFFFAOYSA-N
MW314.39 g/mol
LogP5.04
Rot. Bonds

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

5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene (PubChem CID 11404249) has the molecular formula C21H18N2O and a molecular weight of 314.39 g/mol. Its IUPAC name is 5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene.

Molecular Properties

Compound Name5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene
PubChem CID11404249
Molecular FormulaC21H18N2O
Molecular Weight314.39 g/mol
Exact Mass314.14
IUPAC Name5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene
SMILESCC1(C)CCc2c(c3ccccc3c3nc4ccccc4nc23)O1
InChIInChI=1S/C21H18N2O/c1-21(2)12-11-15-19-18(22-16-9-5-6-10-17(16)23-19)13-7-3-4-8-14(13)20(15)24-21/h3-10H,11-12H2,1-2H3
InChIKeyFZDDZFZNAODGER-UHFFFAOYSA-N
XLogP5.04
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.39
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene?
The IUPAC name of 5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene (CID 11404249) is 5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene.
What is the SMILES notation for 5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene?
The canonical SMILES for 5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene is CC1(C)CCc2c(c3ccccc3c3nc4ccccc4nc23)O1.
What is the InChIKey of 5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene?
The InChIKey is FZDDZFZNAODGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O/c1-21(2)12-11-15-19-18(22-16-9-5-6-10-17(16)23-19)13-7-3-4-8-14(13)20(15)24-21/h3-10H,11-12H2,1-2H3.
What are the key properties of 5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene?
5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene has a molecular weight of 314.39 g/mol, XLogP of 5.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),8,10,12,14,16,18,20-nonaene is sourced from PubChem (CID 11404249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).