4-[(9S,11R)-11-(4-bromophenyl)-4-fluoro-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline

C26H21BrFN5O — CID 136748750

About 4-[(9S,11R)-11-(4-bromophenyl)-4-fluoro-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline

4-[(9S,11R)-11-(4-bromophenyl)-4-fluoro-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline (PubChem CID 136748750) has the molecular formula C26H21BrFN5O and a molecular weight of 518.39 g/mol. Its IUPAC name is 4-[(9S,11R)-11-(4-bromophenyl)-4-fluoro-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[(9S,11R)-11-(4-bromophenyl)-4-fluoro-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline
• PubChem CID: 136748750
• Molecular Formula: C26H21BrFN5O
• Molecular Weight: 518.39 g/mol
• Exact Mass: 517.09
• IUPAC Name: 4-[(9S,11R)-11-(4-bromophenyl)-4-fluoro-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline
• SMILES: CN(C)c1ccc([C@@H]2Oc3ccc(F)cc3C3=C2[C@@H](c2ccc(Br)cc2)n2ncnc2N3)cc1
• InChI: InChI=1S/C26H21BrFN5O/c1-32(2)19-10-5-16(6-11-19)25-22-23(20-13-18(28)9-12-21(20)34-25)31-26-29-14-30-33(26)24(22)15-3-7-17(27)8-4-15/h3-14,24-25H,1-2H3,(H,29,30,31)/t24-,25+/m1/s1
• InChIKey: IUXVGYHKMXGOIP-RPBOFIJWSA-N
• XLogP: 5.81
• TPSA: 55.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.39
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(9S,11R)-11-(4-bromophenyl)-4-fluoro-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline?

The IUPAC name of 4-[(9S,11R)-11-(4-bromophenyl)-4-fluoro-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline (CID 136748750) is 4-[(9S,11R)-11-(4-bromophenyl)-4-fluoro-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[(9S,11R)-11-(4-bromophenyl)-4-fluoro-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline?

The canonical SMILES for 4-[(9S,11R)-11-(4-bromophenyl)-4-fluoro-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline is CN(C)c1ccc([C@@H]2Oc3ccc(F)cc3C3=C2[C@@H](c2ccc(Br)cc2)n2ncnc2N3)cc1.

What is the InChIKey of 4-[(9S,11R)-11-(4-bromophenyl)-4-fluoro-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline?

The InChIKey is IUXVGYHKMXGOIP-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H21BrFN5O/c1-32(2)19-10-5-16(6-11-19)25-22-23(20-13-18(28)9-12-21(20)34-25)31-26-29-14-30-33(26)24(22)15-3-7-17(27)8-4-15/h3-14,24-25H,1-2H3,(H,29,30,31)/t24-,25+/m1/s1.

What are the key properties of 4-[(9S,11R)-11-(4-bromophenyl)-4-fluoro-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline?

4-[(9S,11R)-11-(4-bromophenyl)-4-fluoro-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline has a molecular weight of 518.39 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9S,11R)-11-(4-bromophenyl)-4-fluoro-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]-N,N-dimethylaniline is sourced from PubChem (CID 136748750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).