(3E,14E)-4,15-dibromo-2,13-dioxa-6,17-diazatricyclo[16.4.0.07,12]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene

C18H12Br2N2O2 — CID 71601976

IUPAC(3E,14E)-4,15-dibromo-2,13-dioxa-6,17-diazatricyclo[16.4.0.07,12]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
SMILESBrC1=C/Oc2ccccc2/N=C/C(Br)=C\Oc2ccccc2\N=C\1
InChIInChI=1S/C18H12Br2N2O2/c19-13-9-21-15-5-1-3-7-17(15)23-11-14(20)10-22-16-6-2-4-8-18(16)24-12-13/h1-12H/b13-12+,14-11+,21-9+,22-10+
InChIKeyLOVAJRVMOIMYDU-STMOOYFDSA-N
MW448.11 g/mol
LogP6.04
Rot. Bonds

About (3E,14E)-4,15-dibromo-2,13-dioxa-6,17-diazatricyclo[16.4.0.07,12]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene

(3E,14E)-4,15-dibromo-2,13-dioxa-6,17-diazatricyclo[16.4.0.07,12]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene (PubChem CID 71601976) has the molecular formula C18H12Br2N2O2 and a molecular weight of 448.11 g/mol. Its IUPAC name is (3E,14E)-4,15-dibromo-2,13-dioxa-6,17-diazatricyclo[16.4.0.07,12]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene.

Molecular Properties

Compound Name(3E,14E)-4,15-dibromo-2,13-dioxa-6,17-diazatricyclo[16.4.0.07,12]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
PubChem CID71601976
Molecular FormulaC18H12Br2N2O2
Molecular Weight448.11 g/mol
Exact Mass445.93
IUPAC Name(3E,14E)-4,15-dibromo-2,13-dioxa-6,17-diazatricyclo[16.4.0.07,12]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
SMILESBrC1=C/Oc2ccccc2/N=C/C(Br)=C\Oc2ccccc2\N=C\1
InChIInChI=1S/C18H12Br2N2O2/c19-13-9-21-15-5-1-3-7-17(15)23-11-14(20)10-22-16-6-2-4-8-18(16)24-12-13/h1-12H/b13-12+,14-11+,21-9+,22-10+
InChIKeyLOVAJRVMOIMYDU-STMOOYFDSA-N
XLogP6.04
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.11
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3E,14E)-4,15-dibromo-2,13-dioxa-6,17-diazatricyclo[16.4.0.07,12]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3E,14E)-4,15-dibromo-2,13-dioxa-6,17-diazatricyclo[16.4.0.07,12]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
The IUPAC name of (3E,14E)-4,15-dibromo-2,13-dioxa-6,17-diazatricyclo[16.4.0.07,12]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene (CID 71601976) is (3E,14E)-4,15-dibromo-2,13-dioxa-6,17-diazatricyclo[16.4.0.07,12]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene.
What is the SMILES notation for (3E,14E)-4,15-dibromo-2,13-dioxa-6,17-diazatricyclo[16.4.0.07,12]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
The canonical SMILES for (3E,14E)-4,15-dibromo-2,13-dioxa-6,17-diazatricyclo[16.4.0.07,12]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene is BrC1=C/Oc2ccccc2/N=C/C(Br)=C\Oc2ccccc2\N=C\1.
What is the InChIKey of (3E,14E)-4,15-dibromo-2,13-dioxa-6,17-diazatricyclo[16.4.0.07,12]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
The InChIKey is LOVAJRVMOIMYDU-STMOOYFDSA-N. The full InChI is InChI=1S/C18H12Br2N2O2/c19-13-9-21-15-5-1-3-7-17(15)23-11-14(20)10-22-16-6-2-4-8-18(16)24-12-13/h1-12H/b13-12+,14-11+,21-9+,22-10+.
What are the key properties of (3E,14E)-4,15-dibromo-2,13-dioxa-6,17-diazatricyclo[16.4.0.07,12]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
(3E,14E)-4,15-dibromo-2,13-dioxa-6,17-diazatricyclo[16.4.0.07,12]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene has a molecular weight of 448.11 g/mol, XLogP of 6.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,14E)-4,15-dibromo-2,13-dioxa-6,17-diazatricyclo[16.4.0.07,12]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene is sourced from PubChem (CID 71601976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).