(9R,11S)-9-(3-bromo-4-fluorophenyl)-4-chloro-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C22H13BrClFN4OS — CID 136911907

IUPAC(9R,11S)-9-(3-bromo-4-fluorophenyl)-4-chloro-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESFc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)n2ncnc2N3)cc1Br
InChIInChI=1S/C22H13BrClFN4OS/c23-14-8-11(3-5-15(14)25)21-18-19(13-9-12(24)4-6-16(13)30-21)28-22-26-10-27-29(22)20(18)17-2-1-7-31-17/h1-10,20-21H,(H,26,27,28)/t20-,21-/m1/s1
InChIKeyOTWIIYUYYQZOIP-NHCUHLMSSA-N
MW515.80 g/mol
LogP6.45
Rot. Bonds2

About (9R,11S)-9-(3-bromo-4-fluorophenyl)-4-chloro-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

(9R,11S)-9-(3-bromo-4-fluorophenyl)-4-chloro-11-thiophen-2-yl-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 136911907) has the molecular formula C22H13BrClFN4OS and a molecular weight of 515.80 g/mol. Its IUPAC name is (9R,11S)-9-(3-bromo-4-fluorophenyl)-4-chloro-11-thiophen-2-yl-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 Name(9R,11S)-9-(3-bromo-4-fluorophenyl)-4-chloro-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
PubChem CID136911907
Molecular FormulaC22H13BrClFN4OS
Molecular Weight515.80 g/mol
Exact Mass513.97
IUPAC Name(9R,11S)-9-(3-bromo-4-fluorophenyl)-4-chloro-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESFc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)n2ncnc2N3)cc1Br
InChIInChI=1S/C22H13BrClFN4OS/c23-14-8-11(3-5-15(14)25)21-18-19(13-9-12(24)4-6-16(13)30-21)28-22-26-10-27-29(22)20(18)17-2-1-7-31-17/h1-10,20-21H,(H,26,27,28)/t20-,21-/m1/s1
InChIKeyOTWIIYUYYQZOIP-NHCUHLMSSA-N
XLogP6.45
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.80
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9R,11S)-9-(3-bromo-4-fluorophenyl)-4-chloro-11-thiophen-2-yl-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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Related Compounds

4-chloro-9-(3-fluorophenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3802530
(9R,11R)-4-chloro-9-(3-fluorophenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136722976
4-chloro-9-(2-fluorophenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3794724
4-chloro-9-(3,4-dimethoxyphenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3783659
(9S,11R)-4-methyl-9-(4-methylphenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 2145866
(9S,11R)-9-(4-bromophenyl)-4-chloro-11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136674252
(9R,11R)-9-(4-bromophenyl)-4-chloro-11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136674250
(9S,11S)-9-(4-bromophenyl)-4-chloro-11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136674253
4-chloro-9-(2,5-dimethoxyphenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3859260
(9S,11R)-4-chloro-9,11-bis(4-chlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136748708
(9S,11S)-11-(4-bromophenyl)-4-chloro-9-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136674263
(9R,11S)-4-chloro-9,11-diphenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136742642

Frequently Asked Questions

What is the IUPAC name of (9R,11S)-9-(3-bromo-4-fluorophenyl)-4-chloro-11-thiophen-2-yl-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 (9R,11S)-9-(3-bromo-4-fluorophenyl)-4-chloro-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 136911907) is (9R,11S)-9-(3-bromo-4-fluorophenyl)-4-chloro-11-thiophen-2-yl-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 (9R,11S)-9-(3-bromo-4-fluorophenyl)-4-chloro-11-thiophen-2-yl-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 (9R,11S)-9-(3-bromo-4-fluorophenyl)-4-chloro-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is Fc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)n2ncnc2N3)cc1Br.
What is the InChIKey of (9R,11S)-9-(3-bromo-4-fluorophenyl)-4-chloro-11-thiophen-2-yl-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 OTWIIYUYYQZOIP-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H13BrClFN4OS/c23-14-8-11(3-5-15(14)25)21-18-19(13-9-12(24)4-6-16(13)30-21)28-22-26-10-27-29(22)20(18)17-2-1-7-31-17/h1-10,20-21H,(H,26,27,28)/t20-,21-/m1/s1.
What are the key properties of (9R,11S)-9-(3-bromo-4-fluorophenyl)-4-chloro-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
(9R,11S)-9-(3-bromo-4-fluorophenyl)-4-chloro-11-thiophen-2-yl-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 515.80 g/mol, XLogP of 6.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,11S)-9-(3-bromo-4-fluorophenyl)-4-chloro-11-thiophen-2-yl-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 136911907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).