6-bromo-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene

C19H11BrN2O — CID 132849952

IUPAC6-bromo-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene
SMILESBrc1ccc2c(c1)-c1nc3cnc4ccccc4c3cc1CO2
InChIInChI=1S/C19H11BrN2O/c20-12-5-6-18-15(8-12)19-11(10-23-18)7-14-13-3-1-2-4-16(13)21-9-17(14)22-19/h1-9H,10H2
InChIKeyKODNPNJYAMHIOG-UHFFFAOYSA-N
MW363.21 g/mol
LogP5.10
Rot. Bonds

About 6-bromo-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene

6-bromo-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene (PubChem CID 132849952) has the molecular formula C19H11BrN2O and a molecular weight of 363.21 g/mol. Its IUPAC name is 6-bromo-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene.

Molecular Properties

Compound Name6-bromo-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene
PubChem CID132849952
Molecular FormulaC19H11BrN2O
Molecular Weight363.21 g/mol
Exact Mass362.01
IUPAC Name6-bromo-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene
SMILESBrc1ccc2c(c1)-c1nc3cnc4ccccc4c3cc1CO2
InChIInChI=1S/C19H11BrN2O/c20-12-5-6-18-15(8-12)19-11(10-23-18)7-14-13-3-1-2-4-16(13)21-9-17(14)22-19/h1-9H,10H2
InChIKeyKODNPNJYAMHIOG-UHFFFAOYSA-N
XLogP5.10
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.21
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-bromo-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene?
The IUPAC name of 6-bromo-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene (CID 132849952) is 6-bromo-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene.
What is the SMILES notation for 6-bromo-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene?
The canonical SMILES for 6-bromo-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene is Brc1ccc2c(c1)-c1nc3cnc4ccccc4c3cc1CO2.
What is the InChIKey of 6-bromo-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene?
The InChIKey is KODNPNJYAMHIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrN2O/c20-12-5-6-18-15(8-12)19-11(10-23-18)7-14-13-3-1-2-4-16(13)21-9-17(14)22-19/h1-9H,10H2.
What are the key properties of 6-bromo-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene?
6-bromo-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene has a molecular weight of 363.21 g/mol, XLogP of 5.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-10-oxa-2,21-diazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15,17,19,21-decaene is sourced from PubChem (CID 132849952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).