5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C42H23FN2O4 — CID 134552125

IUPAC5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILESFc1cc2c3c(c1)Oc1cc(-c4cccc(-c5ccc6c(c5)Oc5cccc7c5N6c5ccccc5O7)c4)ccc1N3c1ccccc1O2
InChIInChI=1S/C42H23FN2O4/c43-28-22-39-42-40(23-28)49-38-21-27(16-18-32(38)45(42)30-10-2-4-12-34(30)47-39)25-8-5-7-24(19-25)26-15-17-31-37(20-26)48-36-14-6-13-35-41(36)44(31)29-9-1-3-11-33(29)46-35/h1-23H
InChIKeyQEKRGJCRCTWVDT-UHFFFAOYSA-N
MW638.65 g/mol
LogP12.52
Rot. Bonds2

About 5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 134552125) has the molecular formula C42H23FN2O4 and a molecular weight of 638.65 g/mol. Its IUPAC name is 5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
PubChem CID134552125
Molecular FormulaC42H23FN2O4
Molecular Weight638.65 g/mol
Exact Mass638.16
IUPAC Name5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILESFc1cc2c3c(c1)Oc1cc(-c4cccc(-c5ccc6c(c5)Oc5cccc7c5N6c5ccccc5O7)c4)ccc1N3c1ccccc1O2
InChIInChI=1S/C42H23FN2O4/c43-28-22-39-42-40(23-28)49-38-21-27(16-18-32(38)45(42)30-10-2-4-12-34(30)47-39)25-8-5-7-24(19-25)26-15-17-31-37(20-26)48-36-14-6-13-35-41(36)44(31)29-9-1-3-11-33(29)46-35/h1-23H
InChIKeyQEKRGJCRCTWVDT-UHFFFAOYSA-N
XLogP12.52
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.65
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 134552125) is 5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is Fc1cc2c3c(c1)Oc1cc(-c4cccc(-c5ccc6c(c5)Oc5cccc7c5N6c5ccccc5O7)c4)ccc1N3c1ccccc1O2.
What is the InChIKey of 5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The InChIKey is QEKRGJCRCTWVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23FN2O4/c43-28-22-39-42-40(23-28)49-38-21-27(16-18-32(38)45(42)30-10-2-4-12-34(30)47-39)25-8-5-7-24(19-25)26-15-17-31-37(20-26)48-36-14-6-13-35-41(36)44(31)29-9-1-3-11-33(29)46-35/h1-23H.
What are the key properties of 5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 638.65 g/mol, XLogP of 12.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)phenyl]-11-fluoro-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 134552125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).