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

C21H15BrN2O — CID 71589163

IUPAC4-bromo-5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,8,10,12,14,16,18,20-decaene
SMILESCC1(C)Oc2c(c3nc4ccccc4nc3c3ccccc23)C=C1Br
InChIInChI=1S/C21H15BrN2O/c1-21(2)17(22)11-14-19-18(23-15-9-5-6-10-16(15)24-19)12-7-3-4-8-13(12)20(14)25-21/h3-11H,1-2H3
InChIKeyUZYHQGDKWMINSX-UHFFFAOYSA-N
MW391.27 g/mol
LogP5.84
Rot. Bonds

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

4-bromo-5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,8,10,12,14,16,18,20-decaene (PubChem CID 71589163) has the molecular formula C21H15BrN2O and a molecular weight of 391.27 g/mol. Its IUPAC name is 4-bromo-5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,8,10,12,14,16,18,20-decaene.

Molecular Properties

Compound Name4-bromo-5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,8,10,12,14,16,18,20-decaene
PubChem CID71589163
Molecular FormulaC21H15BrN2O
Molecular Weight391.27 g/mol
Exact Mass390.04
IUPAC Name4-bromo-5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,8,10,12,14,16,18,20-decaene
SMILESCC1(C)Oc2c(c3nc4ccccc4nc3c3ccccc23)C=C1Br
InChIInChI=1S/C21H15BrN2O/c1-21(2)17(22)11-14-19-18(23-15-9-5-6-10-16(15)24-19)12-7-3-4-8-13(12)20(14)25-21/h3-11H,1-2H3
InChIKeyUZYHQGDKWMINSX-UHFFFAOYSA-N
XLogP5.84
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.27
LogP ≤ 55.84
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,8,10,12,14,16,18,20-decaene?
The IUPAC name of 4-bromo-5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,8,10,12,14,16,18,20-decaene (CID 71589163) is 4-bromo-5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,8,10,12,14,16,18,20-decaene.
What is the SMILES notation for 4-bromo-5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,8,10,12,14,16,18,20-decaene?
The canonical SMILES for 4-bromo-5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,8,10,12,14,16,18,20-decaene is CC1(C)Oc2c(c3nc4ccccc4nc3c3ccccc23)C=C1Br.
What is the InChIKey of 4-bromo-5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,8,10,12,14,16,18,20-decaene?
The InChIKey is UZYHQGDKWMINSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O/c1-21(2)17(22)11-14-19-18(23-15-9-5-6-10-16(15)24-19)12-7-3-4-8-13(12)20(14)25-21/h3-11H,1-2H3.
What are the key properties of 4-bromo-5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,8,10,12,14,16,18,20-decaene?
4-bromo-5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,8,10,12,14,16,18,20-decaene has a molecular weight of 391.27 g/mol, XLogP of 5.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5,5-dimethyl-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,8,10,12,14,16,18,20-decaene is sourced from PubChem (CID 71589163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).