16,18-difluoro-5,11-dimethoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene

C21H13F2NO3 — CID 71145080

IUPAC16,18-difluoro-5,11-dimethoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
SMILESCOc1ccc2c(c1)Oc1cc(OC)cc3c1c-2nc1c(F)cc(F)cc13
InChIInChI=1S/C21H13F2NO3/c1-25-11-3-4-13-17(8-11)27-18-9-12(26-2)7-14-15-5-10(22)6-16(23)20(15)24-21(13)19(14)18/h3-9H,1-2H3
InChIKeySIQBZGMBVFVXFJ-UHFFFAOYSA-N
MW365.34 g/mol
LogP5.46
Rot. Bonds2

About 16,18-difluoro-5,11-dimethoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene

16,18-difluoro-5,11-dimethoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene (PubChem CID 71145080) has the molecular formula C21H13F2NO3 and a molecular weight of 365.34 g/mol. Its IUPAC name is 16,18-difluoro-5,11-dimethoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name16,18-difluoro-5,11-dimethoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
PubChem CID71145080
Molecular FormulaC21H13F2NO3
Molecular Weight365.34 g/mol
Exact Mass365.09
IUPAC Name16,18-difluoro-5,11-dimethoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
SMILESCOc1ccc2c(c1)Oc1cc(OC)cc3c1c-2nc1c(F)cc(F)cc13
InChIInChI=1S/C21H13F2NO3/c1-25-11-3-4-13-17(8-11)27-18-9-12(26-2)7-14-15-5-10(22)6-16(23)20(15)24-21(13)19(14)18/h3-9H,1-2H3
InChIKeySIQBZGMBVFVXFJ-UHFFFAOYSA-N
XLogP5.46
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.34
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16,18-difluoro-5,11-dimethoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,18-difluoro-5,11-dimethoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene?
The IUPAC name of 16,18-difluoro-5,11-dimethoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene (CID 71145080) is 16,18-difluoro-5,11-dimethoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene.
What is the SMILES notation for 16,18-difluoro-5,11-dimethoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene?
The canonical SMILES for 16,18-difluoro-5,11-dimethoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene is COc1ccc2c(c1)Oc1cc(OC)cc3c1c-2nc1c(F)cc(F)cc13.
What is the InChIKey of 16,18-difluoro-5,11-dimethoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene?
The InChIKey is SIQBZGMBVFVXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2NO3/c1-25-11-3-4-13-17(8-11)27-18-9-12(26-2)7-14-15-5-10(22)6-16(23)20(15)24-21(13)19(14)18/h3-9H,1-2H3.
What are the key properties of 16,18-difluoro-5,11-dimethoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene?
16,18-difluoro-5,11-dimethoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene has a molecular weight of 365.34 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16,18-difluoro-5,11-dimethoxy-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene is sourced from PubChem (CID 71145080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).