5-fluoro-16-oxa-14,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2(7),3,5,8,10,12,15(23),17,19,21-undecaene

C21H11FN2O — CID 58163091

IUPAC5-fluoro-16-oxa-14,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2(7),3,5,8,10,12,15(23),17,19,21-undecaene
SMILESFc1ccc2c(c1)c1ccccc1n1c2nc2c3ccccc3oc21
InChIInChI=1S/C21H11FN2O/c22-12-9-10-14-16(11-12)13-5-1-3-7-17(13)24-20(14)23-19-15-6-2-4-8-18(15)25-21(19)24/h1-11H
InChIKeyRMLLWJQZHOKUND-UHFFFAOYSA-N
MW326.33 g/mol
LogP5.68
Rot. Bonds

About 5-fluoro-16-oxa-14,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2(7),3,5,8,10,12,15(23),17,19,21-undecaene

5-fluoro-16-oxa-14,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2(7),3,5,8,10,12,15(23),17,19,21-undecaene (PubChem CID 58163091) has the molecular formula C21H11FN2O and a molecular weight of 326.33 g/mol. Its IUPAC name is 5-fluoro-16-oxa-14,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2(7),3,5,8,10,12,15(23),17,19,21-undecaene.

Molecular Properties

Compound Name5-fluoro-16-oxa-14,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2(7),3,5,8,10,12,15(23),17,19,21-undecaene
PubChem CID58163091
Molecular FormulaC21H11FN2O
Molecular Weight326.33 g/mol
Exact Mass326.09
IUPAC Name5-fluoro-16-oxa-14,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2(7),3,5,8,10,12,15(23),17,19,21-undecaene
SMILESFc1ccc2c(c1)c1ccccc1n1c2nc2c3ccccc3oc21
InChIInChI=1S/C21H11FN2O/c22-12-9-10-14-16(11-12)13-5-1-3-7-17(13)24-20(14)23-19-15-6-2-4-8-18(15)25-21(19)24/h1-11H
InChIKeyRMLLWJQZHOKUND-UHFFFAOYSA-N
XLogP5.68
TPSA30.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.33
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-fluoro-16-oxa-14,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2(7),3,5,8,10,12,15(23),17,19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-16-oxa-14,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2(7),3,5,8,10,12,15(23),17,19,21-undecaene?
The IUPAC name of 5-fluoro-16-oxa-14,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2(7),3,5,8,10,12,15(23),17,19,21-undecaene (CID 58163091) is 5-fluoro-16-oxa-14,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2(7),3,5,8,10,12,15(23),17,19,21-undecaene.
What is the SMILES notation for 5-fluoro-16-oxa-14,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2(7),3,5,8,10,12,15(23),17,19,21-undecaene?
The canonical SMILES for 5-fluoro-16-oxa-14,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2(7),3,5,8,10,12,15(23),17,19,21-undecaene is Fc1ccc2c(c1)c1ccccc1n1c2nc2c3ccccc3oc21.
What is the InChIKey of 5-fluoro-16-oxa-14,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2(7),3,5,8,10,12,15(23),17,19,21-undecaene?
The InChIKey is RMLLWJQZHOKUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11FN2O/c22-12-9-10-14-16(11-12)13-5-1-3-7-17(13)24-20(14)23-19-15-6-2-4-8-18(15)25-21(19)24/h1-11H.
What are the key properties of 5-fluoro-16-oxa-14,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2(7),3,5,8,10,12,15(23),17,19,21-undecaene?
5-fluoro-16-oxa-14,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2(7),3,5,8,10,12,15(23),17,19,21-undecaene has a molecular weight of 326.33 g/mol, XLogP of 5.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-16-oxa-14,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2(7),3,5,8,10,12,15(23),17,19,21-undecaene is sourced from PubChem (CID 58163091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).