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

C26H20BrClN4O3 — CID 4920070

IUPAC9-(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
SMILESCOc1ccc(C2C3=C(Nc4ncnn42)c2cc(Cl)ccc2OC3c2cc(Br)ccc2OC)cc1
InChIInChI=1S/C26H20BrClN4O3/c1-33-17-7-3-14(4-8-17)24-22-23(31-26-29-13-30-32(24)26)18-12-16(28)6-10-21(18)35-25(22)19-11-15(27)5-9-20(19)34-2/h3-13,24-25H,1-2H3,(H,29,30,31)
InChIKeyQDYQATWRUXRSGF-UHFFFAOYSA-N
MW551.83 g/mol
LogP6.27
Rot. Bonds4

About 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

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 (PubChem CID 4920070) has the molecular formula C26H20BrClN4O3 and a molecular weight of 551.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(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
PubChem CID4920070
Molecular FormulaC26H20BrClN4O3
Molecular Weight551.83 g/mol
Exact Mass550.04
IUPAC Name9-(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
SMILESCOc1ccc(C2C3=C(Nc4ncnn42)c2cc(Cl)ccc2OC3c2cc(Br)ccc2OC)cc1
InChIInChI=1S/C26H20BrClN4O3/c1-33-17-7-3-14(4-8-17)24-22-23(31-26-29-13-30-32(24)26)18-12-16(28)6-10-21(18)35-25(22)19-11-15(27)5-9-20(19)34-2/h3-13,24-25H,1-2H3,(H,29,30,31)
InChIKeyQDYQATWRUXRSGF-UHFFFAOYSA-N
XLogP6.27
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.83
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

(9R,11S)-4-chloro-9-(2,5-dimethoxyphenyl)-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 136752562
(9S,11R)-4-chloro-9-(2-methoxyphenyl)-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 136752686
4-chloro-9-(2,4-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 4086051
(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
(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
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
4-chloro-9-(4-fluorophenyl)-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 3129502
4-chloro-11-(4-methoxyphenyl)-9-(4-methylsulfanylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3838915
(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
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
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
(9R,11R)-9-(2,4-dichlorophenyl)-4-methoxy-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 137077668

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2C3=C(Nc4ncnn42)c2cc(Cl)ccc2OC3c2cc(Br)ccc2OC)cc1.
What is the InChIKey of 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?
The InChIKey is QDYQATWRUXRSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrClN4O3/c1-33-17-7-3-14(4-8-17)24-22-23(31-26-29-13-30-32(24)26)18-12-16(28)6-10-21(18)35-25(22)19-11-15(27)5-9-20(19)34-2/h3-13,24-25H,1-2H3,(H,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 551.83 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4920070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).