4-(3-fluorophenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one

C22H19FN4O — CID 56676654

IUPAC4-(3-fluorophenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
SMILESO=C1NCC2(CNC2)c2[nH]c3c(c21)CCc1cnc(-c2cccc(F)c2)cc1-3
InChIInChI=1S/C22H19FN4O/c23-14-3-1-2-12(6-14)17-7-16-13(8-25-17)4-5-15-18-20(27-19(15)16)22(9-24-10-22)11-26-21(18)28/h1-3,6-8,24,27H,4-5,9-11H2,(H,26,28)
InChIKeyIRRXSIKWWQZKJR-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.57
Rot. Bonds1

About 4-(3-fluorophenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one

4-(3-fluorophenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one (PubChem CID 56676654) has the molecular formula C22H19FN4O and a molecular weight of 374.42 g/mol. Its IUPAC name is 4-(3-fluorophenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one.

Molecular Properties

Compound Name4-(3-fluorophenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
PubChem CID56676654
Molecular FormulaC22H19FN4O
Molecular Weight374.42 g/mol
Exact Mass374.15
IUPAC Name4-(3-fluorophenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
SMILESO=C1NCC2(CNC2)c2[nH]c3c(c21)CCc1cnc(-c2cccc(F)c2)cc1-3
InChIInChI=1S/C22H19FN4O/c23-14-3-1-2-12(6-14)17-7-16-13(8-25-17)4-5-15-18-20(27-19(15)16)22(9-24-10-22)11-26-21(18)28/h1-3,6-8,24,27H,4-5,9-11H2,(H,26,28)
InChIKeyIRRXSIKWWQZKJR-UHFFFAOYSA-N
XLogP2.57
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-(3-fluorophenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one?
The IUPAC name of 4-(3-fluorophenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one (CID 56676654) is 4-(3-fluorophenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one.
What is the SMILES notation for 4-(3-fluorophenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one?
The canonical SMILES for 4-(3-fluorophenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one is O=C1NCC2(CNC2)c2[nH]c3c(c21)CCc1cnc(-c2cccc(F)c2)cc1-3.
What is the InChIKey of 4-(3-fluorophenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one?
The InChIKey is IRRXSIKWWQZKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O/c23-14-3-1-2-12(6-14)17-7-16-13(8-25-17)4-5-15-18-20(27-19(15)16)22(9-24-10-22)11-26-21(18)28/h1-3,6-8,24,27H,4-5,9-11H2,(H,26,28).
What are the key properties of 4-(3-fluorophenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one?
4-(3-fluorophenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one has a molecular weight of 374.42 g/mol, XLogP of 2.57, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one is sourced from PubChem (CID 56676654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).