9-(3,4-dimethoxyphenyl)-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C26H22N4O3 — CID 3121619

IUPAC9-(3,4-dimethoxyphenyl)-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCOc1ccc(C2Oc3ccccc3C3=C2C(c2ccccc2)n2ncnc2N3)cc1OC
InChIInChI=1S/C26H22N4O3/c1-31-20-13-12-17(14-21(20)32-2)25-22-23(18-10-6-7-11-19(18)33-25)29-26-27-15-28-30(26)24(22)16-8-4-3-5-9-16/h3-15,24-25H,1-2H3,(H,27,28,29)
InChIKeyQPORURBHTOPERQ-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.86
Rot. Bonds4

About 9-(3,4-dimethoxyphenyl)-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

9-(3,4-dimethoxyphenyl)-11-phenyl-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 3121619) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 9-(3,4-dimethoxyphenyl)-11-phenyl-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-(3,4-dimethoxyphenyl)-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
PubChem CID3121619
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name9-(3,4-dimethoxyphenyl)-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCOc1ccc(C2Oc3ccccc3C3=C2C(c2ccccc2)n2ncnc2N3)cc1OC
InChIInChI=1S/C26H22N4O3/c1-31-20-13-12-17(14-21(20)32-2)25-22-23(18-10-6-7-11-19(18)33-25)29-26-27-15-28-30(26)24(22)16-8-4-3-5-9-16/h3-15,24-25H,1-2H3,(H,27,28,29)
InChIKeyQPORURBHTOPERQ-UHFFFAOYSA-N
XLogP4.86
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-(3,4-dimethoxyphenyl)-11-phenyl-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)-11-(3,4-dimethoxyphenyl)-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 1109747
9-(3,4-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 3121626
(9R,11S)-11-(3,4-dimethoxyphenyl)-9-(3-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 136752635
(9R,11S)-11-(3,4-dimethoxyphenyl)-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 1109785
9-(4-chlorophenyl)-11-(3,4-dimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 5048119
(9S,11R)-11-(3,4-dimethoxyphenyl)-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 2000508
(9S,11S)-9-(3,4-dimethoxyphenyl)-11-(2-ethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136754937
(9R,11S)-9-(2-chlorophenyl)-11-(3,4-dimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136667793
(9S,11R)-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 1109722
(9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-bromophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136904737
(9S,11S)-11-(3-bromo-4-methoxyphenyl)-9-(3-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 136723035
(9S,11R)-11-(4-ethoxy-3-methoxyphenyl)-9-(4-ethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136752526

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethoxyphenyl)-11-phenyl-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-(3,4-dimethoxyphenyl)-11-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 3121619) is 9-(3,4-dimethoxyphenyl)-11-phenyl-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-(3,4-dimethoxyphenyl)-11-phenyl-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-(3,4-dimethoxyphenyl)-11-phenyl-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(C2Oc3ccccc3C3=C2C(c2ccccc2)n2ncnc2N3)cc1OC.
What is the InChIKey of 9-(3,4-dimethoxyphenyl)-11-phenyl-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 QPORURBHTOPERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-31-20-13-12-17(14-21(20)32-2)25-22-23(18-10-6-7-11-19(18)33-25)29-26-27-15-28-30(26)24(22)16-8-4-3-5-9-16/h3-15,24-25H,1-2H3,(H,27,28,29).
What are the key properties of 9-(3,4-dimethoxyphenyl)-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
9-(3,4-dimethoxyphenyl)-11-phenyl-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 438.49 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethoxyphenyl)-11-phenyl-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 3121619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).