19-fluoro-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene

C20H17FN2O2 — CID 134137522

IUPAC19-fluoro-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene
SMILESFc1ccc2c3c([nH]c2c1)CN1CCc2cc4c(cc2C1C3)OCO4
InChIInChI=1S/C20H17FN2O2/c21-12-1-2-13-15-7-18-14-8-20-19(24-10-25-20)5-11(14)3-4-23(18)9-17(15)22-16(13)6-12/h1-2,5-6,8,18,22H,3-4,7,9-10H2
InChIKeyNLRFTUGWWMRTOZ-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.69
Rot. Bonds

About 19-fluoro-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene

19-fluoro-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene (PubChem CID 134137522) has the molecular formula C20H17FN2O2 and a molecular weight of 336.37 g/mol. Its IUPAC name is 19-fluoro-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene.

Molecular Properties

Compound Name19-fluoro-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene
PubChem CID134137522
Molecular FormulaC20H17FN2O2
Molecular Weight336.37 g/mol
Exact Mass336.13
IUPAC Name19-fluoro-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene
SMILESFc1ccc2c3c([nH]c2c1)CN1CCc2cc4c(cc2C1C3)OCO4
InChIInChI=1S/C20H17FN2O2/c21-12-1-2-13-15-7-18-14-8-20-19(24-10-25-20)5-11(14)3-4-23(18)9-17(15)22-16(13)6-12/h1-2,5-6,8,18,22H,3-4,7,9-10H2
InChIKeyNLRFTUGWWMRTOZ-UHFFFAOYSA-N
XLogP3.69
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 19-fluoro-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-fluoro-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene?
The IUPAC name of 19-fluoro-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene (CID 134137522) is 19-fluoro-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene.
What is the SMILES notation for 19-fluoro-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene?
The canonical SMILES for 19-fluoro-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene is Fc1ccc2c3c([nH]c2c1)CN1CCc2cc4c(cc2C1C3)OCO4.
What is the InChIKey of 19-fluoro-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene?
The InChIKey is NLRFTUGWWMRTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2/c21-12-1-2-13-15-7-18-14-8-20-19(24-10-25-20)5-11(14)3-4-23(18)9-17(15)22-16(13)6-12/h1-2,5-6,8,18,22H,3-4,7,9-10H2.
What are the key properties of 19-fluoro-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene?
19-fluoro-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene has a molecular weight of 336.37 g/mol, XLogP of 3.69, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-fluoro-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene is sourced from PubChem (CID 134137522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).