9,11-bis(4-bromophenyl)-5-fluoro-4,17-dimethyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C26H19Br2FN4O — CID 45483803

IUPAC9,11-bis(4-bromophenyl)-5-fluoro-4,17-dimethyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCc1cc2c(cc1F)OC(c1ccc(Br)cc1)C1=C2N(C)c2ncnn2C1c1ccc(Br)cc1
InChIInChI=1S/C26H19Br2FN4O/c1-14-11-19-21(12-20(14)29)34-25(16-5-9-18(28)10-6-16)22-23(15-3-7-17(27)8-4-15)33-26(30-13-31-33)32(2)24(19)22/h3-13,23,25H,1-2H3
InChIKeySPIVDVDFJKYYRU-UHFFFAOYSA-N
MW582.27 g/mol
LogP6.83
Rot. Bonds2

About 9,11-bis(4-bromophenyl)-5-fluoro-4,17-dimethyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

9,11-bis(4-bromophenyl)-5-fluoro-4,17-dimethyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 45483803) has the molecular formula C26H19Br2FN4O and a molecular weight of 582.27 g/mol. Its IUPAC name is 9,11-bis(4-bromophenyl)-5-fluoro-4,17-dimethyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

Compound Name9,11-bis(4-bromophenyl)-5-fluoro-4,17-dimethyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
PubChem CID45483803
Molecular FormulaC26H19Br2FN4O
Molecular Weight582.27 g/mol
Exact Mass579.99
IUPAC Name9,11-bis(4-bromophenyl)-5-fluoro-4,17-dimethyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCc1cc2c(cc1F)OC(c1ccc(Br)cc1)C1=C2N(C)c2ncnn2C1c1ccc(Br)cc1
InChIInChI=1S/C26H19Br2FN4O/c1-14-11-19-21(12-20(14)29)34-25(16-5-9-18(28)10-6-16)22-23(15-3-7-17(27)8-4-15)33-26(30-13-31-33)32(2)24(19)22/h3-13,23,25H,1-2H3
InChIKeySPIVDVDFJKYYRU-UHFFFAOYSA-N
XLogP6.83
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.27
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9,11-bis(4-bromophenyl)-5-fluoro-4,17-dimethyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,11-bis(4-bromophenyl)-5-fluoro-4,17-dimethyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The IUPAC name of 9,11-bis(4-bromophenyl)-5-fluoro-4,17-dimethyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 45483803) is 9,11-bis(4-bromophenyl)-5-fluoro-4,17-dimethyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.
What is the SMILES notation for 9,11-bis(4-bromophenyl)-5-fluoro-4,17-dimethyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The canonical SMILES for 9,11-bis(4-bromophenyl)-5-fluoro-4,17-dimethyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is Cc1cc2c(cc1F)OC(c1ccc(Br)cc1)C1=C2N(C)c2ncnn2C1c1ccc(Br)cc1.
What is the InChIKey of 9,11-bis(4-bromophenyl)-5-fluoro-4,17-dimethyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The InChIKey is SPIVDVDFJKYYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Br2FN4O/c1-14-11-19-21(12-20(14)29)34-25(16-5-9-18(28)10-6-16)22-23(15-3-7-17(27)8-4-15)33-26(30-13-31-33)32(2)24(19)22/h3-13,23,25H,1-2H3.
What are the key properties of 9,11-bis(4-bromophenyl)-5-fluoro-4,17-dimethyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
9,11-bis(4-bromophenyl)-5-fluoro-4,17-dimethyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 582.27 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,11-bis(4-bromophenyl)-5-fluoro-4,17-dimethyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 45483803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).