3,19-bis(4-fluorophenyl)-11-oxa-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

C28H16F2N2O — CID 164670071

IUPAC3,19-bis(4-fluorophenyl)-11-oxa-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
SMILESFc1ccc(-n2c3ccccc3c3oc4c5ccccc5n(-c5ccc(F)cc5)c4c32)cc1
InChIInChI=1S/C28H16F2N2O/c29-17-9-13-19(14-10-17)31-23-7-3-1-5-21(23)27-25(31)26-28(33-27)22-6-2-4-8-24(22)32(26)20-15-11-18(30)12-16-20/h1-16H
InChIKeyNDRUZZWETLLHJD-UHFFFAOYSA-N
MW434.45 g/mol
LogP7.75
Rot. Bonds2

About 3,19-bis(4-fluorophenyl)-11-oxa-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

3,19-bis(4-fluorophenyl)-11-oxa-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (PubChem CID 164670071) has the molecular formula C28H16F2N2O and a molecular weight of 434.45 g/mol. Its IUPAC name is 3,19-bis(4-fluorophenyl)-11-oxa-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.

Molecular Properties

Compound Name3,19-bis(4-fluorophenyl)-11-oxa-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
PubChem CID164670071
Molecular FormulaC28H16F2N2O
Molecular Weight434.45 g/mol
Exact Mass434.12
IUPAC Name3,19-bis(4-fluorophenyl)-11-oxa-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
SMILESFc1ccc(-n2c3ccccc3c3oc4c5ccccc5n(-c5ccc(F)cc5)c4c32)cc1
InChIInChI=1S/C28H16F2N2O/c29-17-9-13-19(14-10-17)31-23-7-3-1-5-21(23)27-25(31)26-28(33-27)22-6-2-4-8-24(22)32(26)20-15-11-18(30)12-16-20/h1-16H
InChIKeyNDRUZZWETLLHJD-UHFFFAOYSA-N
XLogP7.75
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,19-bis(4-fluorophenyl)-11-oxa-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene with MolForge

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3,19-Bis[3-(trifluoromethyl)phenyl]-11-oxa-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
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Frequently Asked Questions

What is the IUPAC name of 3,19-bis(4-fluorophenyl)-11-oxa-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The IUPAC name of 3,19-bis(4-fluorophenyl)-11-oxa-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (CID 164670071) is 3,19-bis(4-fluorophenyl)-11-oxa-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.
What is the SMILES notation for 3,19-bis(4-fluorophenyl)-11-oxa-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The canonical SMILES for 3,19-bis(4-fluorophenyl)-11-oxa-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is Fc1ccc(-n2c3ccccc3c3oc4c5ccccc5n(-c5ccc(F)cc5)c4c32)cc1.
What is the InChIKey of 3,19-bis(4-fluorophenyl)-11-oxa-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The InChIKey is NDRUZZWETLLHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F2N2O/c29-17-9-13-19(14-10-17)31-23-7-3-1-5-21(23)27-25(31)26-28(33-27)22-6-2-4-8-24(22)32(26)20-15-11-18(30)12-16-20/h1-16H.
What are the key properties of 3,19-bis(4-fluorophenyl)-11-oxa-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
3,19-bis(4-fluorophenyl)-11-oxa-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene has a molecular weight of 434.45 g/mol, XLogP of 7.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,19-bis(4-fluorophenyl)-11-oxa-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is sourced from PubChem (CID 164670071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).