4,15-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(19),15,17-decaene

C20H11F2NO2 — CID 71165295

IUPAC4,15-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(19),15,17-decaene
SMILESCOc1cc(F)c2c(c1)nc1c3c(cccc32)Oc2ccc(F)cc2-1
InChIInChI=1S/C20H11F2NO2/c1-24-11-8-14(22)18-12-3-2-4-17-19(12)20(23-15(18)9-11)13-7-10(21)5-6-16(13)25-17/h2-9H,1H3
InChIKeyPJJMGZPRJFYTGU-UHFFFAOYSA-N
MW335.31 g/mol
LogP5.45
Rot. Bonds1

About 4,15-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(19),15,17-decaene

4,15-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(19),15,17-decaene (PubChem CID 71165295) has the molecular formula C20H11F2NO2 and a molecular weight of 335.31 g/mol. Its IUPAC name is 4,15-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(19),15,17-decaene.

Molecular Properties

Compound Name4,15-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(19),15,17-decaene
PubChem CID71165295
Molecular FormulaC20H11F2NO2
Molecular Weight335.31 g/mol
Exact Mass335.08
IUPAC Name4,15-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(19),15,17-decaene
SMILESCOc1cc(F)c2c(c1)nc1c3c(cccc32)Oc2ccc(F)cc2-1
InChIInChI=1S/C20H11F2NO2/c1-24-11-8-14(22)18-12-3-2-4-17-19(12)20(23-15(18)9-11)13-7-10(21)5-6-16(13)25-17/h2-9H,1H3
InChIKeyPJJMGZPRJFYTGU-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 4,15-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(19),15,17-decaene?
The IUPAC name of 4,15-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(19),15,17-decaene (CID 71165295) is 4,15-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(19),15,17-decaene.
What is the SMILES notation for 4,15-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(19),15,17-decaene?
The canonical SMILES for 4,15-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(19),15,17-decaene is COc1cc(F)c2c(c1)nc1c3c(cccc32)Oc2ccc(F)cc2-1.
What is the InChIKey of 4,15-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(19),15,17-decaene?
The InChIKey is PJJMGZPRJFYTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F2NO2/c1-24-11-8-14(22)18-12-3-2-4-17-19(12)20(23-15(18)9-11)13-7-10(21)5-6-16(13)25-17/h2-9H,1H3.
What are the key properties of 4,15-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(19),15,17-decaene?
4,15-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(19),15,17-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 4,15-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(19),15,17-decaene is sourced from PubChem (CID 71165295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).