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

C25H17Br2FN4O — CID 45483766

IUPAC9,11-bis(4-bromophenyl)-5-fluoro-17-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCN1C2=C(C(c3ccc(Br)cc3)Oc3cc(F)ccc32)C(c2ccc(Br)cc2)n2ncnc21
InChIInChI=1S/C25H17Br2FN4O/c1-31-23-19-11-10-18(28)12-20(19)33-24(15-4-8-17(27)9-5-15)21(23)22(32-25(31)29-13-30-32)14-2-6-16(26)7-3-14/h2-13,22,24H,1H3
InChIKeyAIOZGEABJSSJIO-UHFFFAOYSA-N
MW568.24 g/mol
LogP6.53
Rot. Bonds2

About 9,11-bis(4-bromophenyl)-5-fluoro-17-methyl-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-17-methyl-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 45483766) has the molecular formula C25H17Br2FN4O and a molecular weight of 568.24 g/mol. Its IUPAC name is 9,11-bis(4-bromophenyl)-5-fluoro-17-methyl-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-17-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
PubChem CID45483766
Molecular FormulaC25H17Br2FN4O
Molecular Weight568.24 g/mol
Exact Mass565.98
IUPAC Name9,11-bis(4-bromophenyl)-5-fluoro-17-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCN1C2=C(C(c3ccc(Br)cc3)Oc3cc(F)ccc32)C(c2ccc(Br)cc2)n2ncnc21
InChIInChI=1S/C25H17Br2FN4O/c1-31-23-19-11-10-18(28)12-20(19)33-24(15-4-8-17(27)9-5-15)21(23)22(32-25(31)29-13-30-32)14-2-6-16(26)7-3-14/h2-13,22,24H,1H3
InChIKeyAIOZGEABJSSJIO-UHFFFAOYSA-N
XLogP6.53
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.24
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9,11-bis(4-bromophenyl)-5-fluoro-17-methyl-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-17-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 45483766) is 9,11-bis(4-bromophenyl)-5-fluoro-17-methyl-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-17-methyl-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-17-methyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is CN1C2=C(C(c3ccc(Br)cc3)Oc3cc(F)ccc32)C(c2ccc(Br)cc2)n2ncnc21.
What is the InChIKey of 9,11-bis(4-bromophenyl)-5-fluoro-17-methyl-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 AIOZGEABJSSJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Br2FN4O/c1-31-23-19-11-10-18(28)12-20(19)33-24(15-4-8-17(27)9-5-15)21(23)22(32-25(31)29-13-30-32)14-2-6-16(26)7-3-14/h2-13,22,24H,1H3.
What are the key properties of 9,11-bis(4-bromophenyl)-5-fluoro-17-methyl-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-17-methyl-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 568.24 g/mol, XLogP of 6.53, 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-17-methyl-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 45483766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).