4,16-difluoro-17-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene

C20H11F2NO2 — CID 71165334

IUPAC4,16-difluoro-17-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene
SMILESCOc1cc2nc3c4c(cccc4c2cc1F)Oc1ccc(F)cc1-3
InChIInChI=1S/C20H11F2NO2/c1-24-18-9-15-12(8-14(18)22)11-3-2-4-17-19(11)20(23-15)13-7-10(21)5-6-16(13)25-17/h2-9H,1H3
InChIKeyLHWLHDJHDQGURK-UHFFFAOYSA-N
MW335.31 g/mol
LogP5.45
Rot. Bonds1

About 4,16-difluoro-17-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene

4,16-difluoro-17-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene (PubChem CID 71165334) has the molecular formula C20H11F2NO2 and a molecular weight of 335.31 g/mol. Its IUPAC name is 4,16-difluoro-17-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene.

Molecular Properties

Compound Name4,16-difluoro-17-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene
PubChem CID71165334
Molecular FormulaC20H11F2NO2
Molecular Weight335.31 g/mol
Exact Mass335.08
IUPAC Name4,16-difluoro-17-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene
SMILESCOc1cc2nc3c4c(cccc4c2cc1F)Oc1ccc(F)cc1-3
InChIInChI=1S/C20H11F2NO2/c1-24-18-9-15-12(8-14(18)22)11-3-2-4-17-19(11)20(23-15)13-7-10(21)5-6-16(13)25-17/h2-9H,1H3
InChIKeyLHWLHDJHDQGURK-UHFFFAOYSA-N
XLogP5.45
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.31
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,16-difluoro-17-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene?
The IUPAC name of 4,16-difluoro-17-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene (CID 71165334) is 4,16-difluoro-17-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene.
What is the SMILES notation for 4,16-difluoro-17-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene?
The canonical SMILES for 4,16-difluoro-17-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene is COc1cc2nc3c4c(cccc4c2cc1F)Oc1ccc(F)cc1-3.
What is the InChIKey of 4,16-difluoro-17-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene?
The InChIKey is LHWLHDJHDQGURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F2NO2/c1-24-18-9-15-12(8-14(18)22)11-3-2-4-17-19(11)20(23-15)13-7-10(21)5-6-16(13)25-17/h2-9H,1H3.
What are the key properties of 4,16-difluoro-17-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene?
4,16-difluoro-17-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene has a molecular weight of 335.31 g/mol, XLogP of 5.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,16-difluoro-17-methoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene is sourced from PubChem (CID 71165334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).