5-[3,5-bis([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene

C49H26N4O3 — CID 129128240

IUPAC5-[3,5-bis([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
SMILESc1ccc2c(c1)nc1c3ccccc3c3oc4ccc(-c5cc(-c6ccc7oc8cccnc8c7c6)cc(-c6ccc7oc8cccnc8c7c6)c5)cc4c3n21
InChIInChI=1S/C49H26N4O3/c1-2-8-34-33(7-1)48-47(53-39-10-4-3-9-38(39)52-49(34)53)37-26-29(15-18-42(37)56-48)32-22-30(27-13-16-40-35(24-27)45-43(54-40)11-5-19-50-45)21-31(23-32)28-14-17-41-36(25-28)46-44(55-41)12-6-20-51-46/h1-26H
InChIKeyCFLPDJFEKPZKQN-UHFFFAOYSA-N
MW718.77 g/mol
LogP13.13
Rot. Bonds3

About 5-[3,5-bis([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene

5-[3,5-bis([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene (PubChem CID 129128240) has the molecular formula C49H26N4O3 and a molecular weight of 718.77 g/mol. Its IUPAC name is 5-[3,5-bis([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene.

Molecular Properties

Compound Name5-[3,5-bis([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
PubChem CID129128240
Molecular FormulaC49H26N4O3
Molecular Weight718.77 g/mol
Exact Mass718.20
IUPAC Name5-[3,5-bis([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
SMILESc1ccc2c(c1)nc1c3ccccc3c3oc4ccc(-c5cc(-c6ccc7oc8cccnc8c7c6)cc(-c6ccc7oc8cccnc8c7c6)c5)cc4c3n21
InChIInChI=1S/C49H26N4O3/c1-2-8-34-33(7-1)48-47(53-39-10-4-3-9-38(39)52-49(34)53)37-26-29(15-18-42(37)56-48)32-22-30(27-13-16-40-35(24-27)45-43(54-40)11-5-19-50-45)21-31(23-32)28-14-17-41-36(25-28)46-44(55-41)12-6-20-51-46/h1-26H
InChIKeyCFLPDJFEKPZKQN-UHFFFAOYSA-N
XLogP13.13
TPSA82.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.77
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[3,5-bis([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?
The IUPAC name of 5-[3,5-bis([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene (CID 129128240) is 5-[3,5-bis([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene.
What is the SMILES notation for 5-[3,5-bis([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?
The canonical SMILES for 5-[3,5-bis([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene is c1ccc2c(c1)nc1c3ccccc3c3oc4ccc(-c5cc(-c6ccc7oc8cccnc8c7c6)cc(-c6ccc7oc8cccnc8c7c6)c5)cc4c3n21.
What is the InChIKey of 5-[3,5-bis([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?
The InChIKey is CFLPDJFEKPZKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H26N4O3/c1-2-8-34-33(7-1)48-47(53-39-10-4-3-9-38(39)52-49(34)53)37-26-29(15-18-42(37)56-48)32-22-30(27-13-16-40-35(24-27)45-43(54-40)11-5-19-50-45)21-31(23-32)28-14-17-41-36(25-28)46-44(55-41)12-6-20-51-46/h1-26H.
What are the key properties of 5-[3,5-bis([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?
5-[3,5-bis([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene has a molecular weight of 718.77 g/mol, XLogP of 13.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis([1]benzofuro[3,2-b]pyridin-8-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene is sourced from PubChem (CID 129128240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).