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

C26H20BrClN4O2 — CID 136667778

IUPAC(9S,11R)-9-(3-bromo-4-methoxyphenyl)-4-chloro-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCOc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(C)cc2)n2ncnc2N3)cc1Br
InChIInChI=1S/C26H20BrClN4O2/c1-14-3-5-15(6-4-14)24-22-23(31-26-29-13-30-32(24)26)18-12-17(28)8-10-20(18)34-25(22)16-7-9-21(33-2)19(27)11-16/h3-13,24-25H,1-2H3,(H,29,30,31)/t24-,25+/m1/s1
InChIKeyJXZOXUKSCOBHBY-RPBOFIJWSA-N
MW535.83 g/mol
LogP6.57
Rot. Bonds3

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

(9S,11R)-9-(3-bromo-4-methoxyphenyl)-4-chloro-11-(4-methylphenyl)-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 136667778) has the molecular formula C26H20BrClN4O2 and a molecular weight of 535.83 g/mol. Its IUPAC name is (9S,11R)-9-(3-bromo-4-methoxyphenyl)-4-chloro-11-(4-methylphenyl)-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(9S,11R)-9-(3-bromo-4-methoxyphenyl)-4-chloro-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
PubChem CID136667778
Molecular FormulaC26H20BrClN4O2
Molecular Weight535.83 g/mol
Exact Mass534.05
IUPAC Name(9S,11R)-9-(3-bromo-4-methoxyphenyl)-4-chloro-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCOc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(C)cc2)n2ncnc2N3)cc1Br
InChIInChI=1S/C26H20BrClN4O2/c1-14-3-5-15(6-4-14)24-22-23(31-26-29-13-30-32(24)26)18-12-17(28)8-10-20(18)34-25(22)16-7-9-21(33-2)19(27)11-16/h3-13,24-25H,1-2H3,(H,29,30,31)/t24-,25+/m1/s1
InChIKeyJXZOXUKSCOBHBY-RPBOFIJWSA-N
XLogP6.57
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.83
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9S,11R)-9-(3-bromo-4-methoxyphenyl)-4-chloro-11-(4-methylphenyl)-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-(3,4-dimethoxyphenyl)-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3248876
11-(3-bromo-4-methoxyphenyl)-4-chloro-9-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3500867
(9S,11R)-4-chloro-9-(3,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 997512
(9S,11R)-11-(3-bromo-4-methoxyphenyl)-9-(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 136815662
(9S,11R)-9-(3-bromophenyl)-4-chloro-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136785517
(9R,11R)-4-chloro-9,11-bis(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136749090
(9S,11R)-4-chloro-11-(3,4-dimethoxyphenyl)-9-(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 136752726
9-(5-bromo-2-methoxyphenyl)-4-chloro-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 4920070
(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
methyl 4-[4-chloro-11-(4-methylphenyl)-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]benzoate
CID 3850524
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
4-chloro-9-(3,4-dimethoxyphenyl)-11-pyridin-3-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 3361850

Frequently Asked Questions

What is the IUPAC name of (9S,11R)-9-(3-bromo-4-methoxyphenyl)-4-chloro-11-(4-methylphenyl)-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 (9S,11R)-9-(3-bromo-4-methoxyphenyl)-4-chloro-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 136667778) is (9S,11R)-9-(3-bromo-4-methoxyphenyl)-4-chloro-11-(4-methylphenyl)-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 (9S,11R)-9-(3-bromo-4-methoxyphenyl)-4-chloro-11-(4-methylphenyl)-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 (9S,11R)-9-(3-bromo-4-methoxyphenyl)-4-chloro-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(C)cc2)n2ncnc2N3)cc1Br.
What is the InChIKey of (9S,11R)-9-(3-bromo-4-methoxyphenyl)-4-chloro-11-(4-methylphenyl)-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 JXZOXUKSCOBHBY-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H20BrClN4O2/c1-14-3-5-15(6-4-14)24-22-23(31-26-29-13-30-32(24)26)18-12-17(28)8-10-20(18)34-25(22)16-7-9-21(33-2)19(27)11-16/h3-13,24-25H,1-2H3,(H,29,30,31)/t24-,25+/m1/s1.
What are the key properties of (9S,11R)-9-(3-bromo-4-methoxyphenyl)-4-chloro-11-(4-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
(9S,11R)-9-(3-bromo-4-methoxyphenyl)-4-chloro-11-(4-methylphenyl)-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 535.83 g/mol, XLogP of 6.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11R)-9-(3-bromo-4-methoxyphenyl)-4-chloro-11-(4-methylphenyl)-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 136667778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).