17,19-dibromo-2,9-dimethyl-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,15(20),16,18-hexaene

C21H21Br2NO — CID 162651795

IUPAC17,19-dibromo-2,9-dimethyl-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,15(20),16,18-hexaene
SMILESCN1c2ccccc2C2(C)CCCC3Cc4cc(Br)cc(Br)c4OC312
InChIInChI=1S/C21H21Br2NO/c1-20-9-5-6-14-10-13-11-15(22)12-17(23)19(13)25-21(14,20)24(2)18-8-4-3-7-16(18)20/h3-4,7-8,11-12,14H,5-6,9-10H2,1-2H3
InChIKeyBMTBJRZRBVEJRD-UHFFFAOYSA-N
MW463.21 g/mol
LogP6.05
Rot. Bonds

About 17,19-dibromo-2,9-dimethyl-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,15(20),16,18-hexaene

17,19-dibromo-2,9-dimethyl-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,15(20),16,18-hexaene (PubChem CID 162651795) has the molecular formula C21H21Br2NO and a molecular weight of 463.21 g/mol. Its IUPAC name is 17,19-dibromo-2,9-dimethyl-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,15(20),16,18-hexaene.

Molecular Properties

Compound Name17,19-dibromo-2,9-dimethyl-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,15(20),16,18-hexaene
PubChem CID162651795
Molecular FormulaC21H21Br2NO
Molecular Weight463.21 g/mol
Exact Mass461.00
IUPAC Name17,19-dibromo-2,9-dimethyl-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,15(20),16,18-hexaene
SMILESCN1c2ccccc2C2(C)CCCC3Cc4cc(Br)cc(Br)c4OC312
InChIInChI=1S/C21H21Br2NO/c1-20-9-5-6-14-10-13-11-15(22)12-17(23)19(13)25-21(14,20)24(2)18-8-4-3-7-16(18)20/h3-4,7-8,11-12,14H,5-6,9-10H2,1-2H3
InChIKeyBMTBJRZRBVEJRD-UHFFFAOYSA-N
XLogP6.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.21
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 17,19-dibromo-2,9-dimethyl-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,15(20),16,18-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,19-dibromo-2,9-dimethyl-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,15(20),16,18-hexaene?
The IUPAC name of 17,19-dibromo-2,9-dimethyl-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,15(20),16,18-hexaene (CID 162651795) is 17,19-dibromo-2,9-dimethyl-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,15(20),16,18-hexaene.
What is the SMILES notation for 17,19-dibromo-2,9-dimethyl-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,15(20),16,18-hexaene?
The canonical SMILES for 17,19-dibromo-2,9-dimethyl-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,15(20),16,18-hexaene is CN1c2ccccc2C2(C)CCCC3Cc4cc(Br)cc(Br)c4OC312.
What is the InChIKey of 17,19-dibromo-2,9-dimethyl-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,15(20),16,18-hexaene?
The InChIKey is BMTBJRZRBVEJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Br2NO/c1-20-9-5-6-14-10-13-11-15(22)12-17(23)19(13)25-21(14,20)24(2)18-8-4-3-7-16(18)20/h3-4,7-8,11-12,14H,5-6,9-10H2,1-2H3.
What are the key properties of 17,19-dibromo-2,9-dimethyl-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,15(20),16,18-hexaene?
17,19-dibromo-2,9-dimethyl-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,15(20),16,18-hexaene has a molecular weight of 463.21 g/mol, XLogP of 6.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-dibromo-2,9-dimethyl-21-oxa-2-azapentacyclo[11.8.0.01,9.03,8.015,20]henicosa-3,5,7,15(20),16,18-hexaene is sourced from PubChem (CID 162651795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).