4-bromo-11-(3-bromopropyl)-9-oxa-8-azatetracyclo[6.5.1.02,7.010,14]tetradeca-1(14),2(7),3,5,10,12-hexaene

C15H11Br2NO — CID 175135189

IUPAC4-bromo-11-(3-bromopropyl)-9-oxa-8-azatetracyclo[6.5.1.02,7.010,14]tetradeca-1(14),2(7),3,5,10,12-hexaene
SMILESBrCCCc1ccc2c3cc(Br)ccc3n3oc1c23
InChIInChI=1S/C15H11Br2NO/c16-7-1-2-9-3-5-11-12-8-10(17)4-6-13(12)18-14(11)15(9)19-18/h3-6,8H,1-2,7H2
InChIKeyXICSYRBYNPSPBY-UHFFFAOYSA-N
MW381.07 g/mol
LogP5.37
Rot. Bonds3

About 4-bromo-11-(3-bromopropyl)-9-oxa-8-azatetracyclo[6.5.1.02,7.010,14]tetradeca-1(14),2(7),3,5,10,12-hexaene

4-bromo-11-(3-bromopropyl)-9-oxa-8-azatetracyclo[6.5.1.02,7.010,14]tetradeca-1(14),2(7),3,5,10,12-hexaene (PubChem CID 175135189) has the molecular formula C15H11Br2NO and a molecular weight of 381.07 g/mol. Its IUPAC name is 4-bromo-11-(3-bromopropyl)-9-oxa-8-azatetracyclo[6.5.1.02,7.010,14]tetradeca-1(14),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4-bromo-11-(3-bromopropyl)-9-oxa-8-azatetracyclo[6.5.1.02,7.010,14]tetradeca-1(14),2(7),3,5,10,12-hexaene
PubChem CID175135189
Molecular FormulaC15H11Br2NO
Molecular Weight381.07 g/mol
Exact Mass378.92
IUPAC Name4-bromo-11-(3-bromopropyl)-9-oxa-8-azatetracyclo[6.5.1.02,7.010,14]tetradeca-1(14),2(7),3,5,10,12-hexaene
SMILESBrCCCc1ccc2c3cc(Br)ccc3n3oc1c23
InChIInChI=1S/C15H11Br2NO/c16-7-1-2-9-3-5-11-12-8-10(17)4-6-13(12)18-14(11)15(9)19-18/h3-6,8H,1-2,7H2
InChIKeyXICSYRBYNPSPBY-UHFFFAOYSA-N
XLogP5.37
TPSA17.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.07
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-11-(3-bromopropyl)-9-oxa-8-azatetracyclo[6.5.1.02,7.010,14]tetradeca-1(14),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-11-(3-bromopropyl)-9-oxa-8-azatetracyclo[6.5.1.02,7.010,14]tetradeca-1(14),2(7),3,5,10,12-hexaene?
The IUPAC name of 4-bromo-11-(3-bromopropyl)-9-oxa-8-azatetracyclo[6.5.1.02,7.010,14]tetradeca-1(14),2(7),3,5,10,12-hexaene (CID 175135189) is 4-bromo-11-(3-bromopropyl)-9-oxa-8-azatetracyclo[6.5.1.02,7.010,14]tetradeca-1(14),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4-bromo-11-(3-bromopropyl)-9-oxa-8-azatetracyclo[6.5.1.02,7.010,14]tetradeca-1(14),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4-bromo-11-(3-bromopropyl)-9-oxa-8-azatetracyclo[6.5.1.02,7.010,14]tetradeca-1(14),2(7),3,5,10,12-hexaene is BrCCCc1ccc2c3cc(Br)ccc3n3oc1c23.
What is the InChIKey of 4-bromo-11-(3-bromopropyl)-9-oxa-8-azatetracyclo[6.5.1.02,7.010,14]tetradeca-1(14),2(7),3,5,10,12-hexaene?
The InChIKey is XICSYRBYNPSPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2NO/c16-7-1-2-9-3-5-11-12-8-10(17)4-6-13(12)18-14(11)15(9)19-18/h3-6,8H,1-2,7H2.
What are the key properties of 4-bromo-11-(3-bromopropyl)-9-oxa-8-azatetracyclo[6.5.1.02,7.010,14]tetradeca-1(14),2(7),3,5,10,12-hexaene?
4-bromo-11-(3-bromopropyl)-9-oxa-8-azatetracyclo[6.5.1.02,7.010,14]tetradeca-1(14),2(7),3,5,10,12-hexaene has a molecular weight of 381.07 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-11-(3-bromopropyl)-9-oxa-8-azatetracyclo[6.5.1.02,7.010,14]tetradeca-1(14),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 175135189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).