10-[2-[4-[2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethyl]-4-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

C22H24FN11O — CID 67578157

IUPAC10-[2-[4-[2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethyl]-4-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESCc1nc2c3cnn(CCN4CCN(c5cc(-c6noc(C)n6)ccc5F)CC4)c3nc(N)n2n1
InChIInChI=1S/C22H24FN11O/c1-13-26-21-16-12-25-33(20(16)28-22(24)34(21)29-13)10-7-31-5-8-32(9-6-31)18-11-15(3-4-17(18)23)19-27-14(2)35-30-19/h3-4,11-12H,5-10H2,1-2H3,(H2,24,28)
InChIKeyIBWXYCVETUEJNI-UHFFFAOYSA-N
MW477.51 g/mol
LogP1.68
Rot. Bonds5

About 10-[2-[4-[2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethyl]-4-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

10-[2-[4-[2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethyl]-4-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 67578157) has the molecular formula C22H24FN11O and a molecular weight of 477.51 g/mol. Its IUPAC name is 10-[2-[4-[2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethyl]-4-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

Molecular Properties

Compound Name10-[2-[4-[2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethyl]-4-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
PubChem CID67578157
Molecular FormulaC22H24FN11O
Molecular Weight477.51 g/mol
Exact Mass477.21
IUPAC Name10-[2-[4-[2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethyl]-4-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESCc1nc2c3cnn(CCN4CCN(c5cc(-c6noc(C)n6)ccc5F)CC4)c3nc(N)n2n1
InChIInChI=1S/C22H24FN11O/c1-13-26-21-16-12-25-33(20(16)28-22(24)34(21)29-13)10-7-31-5-8-32(9-6-31)18-11-15(3-4-17(18)23)19-27-14(2)35-30-19/h3-4,11-12H,5-10H2,1-2H3,(H2,24,28)
InChIKeyIBWXYCVETUEJNI-UHFFFAOYSA-N
XLogP1.68
TPSA132.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 10-[2-[4-[2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethyl]-4-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[2-[4-[2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethyl]-4-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The IUPAC name of 10-[2-[4-[2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethyl]-4-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 67578157) is 10-[2-[4-[2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethyl]-4-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.
What is the SMILES notation for 10-[2-[4-[2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethyl]-4-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The canonical SMILES for 10-[2-[4-[2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethyl]-4-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is Cc1nc2c3cnn(CCN4CCN(c5cc(-c6noc(C)n6)ccc5F)CC4)c3nc(N)n2n1.
What is the InChIKey of 10-[2-[4-[2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethyl]-4-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The InChIKey is IBWXYCVETUEJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN11O/c1-13-26-21-16-12-25-33(20(16)28-22(24)34(21)29-13)10-7-31-5-8-32(9-6-31)18-11-15(3-4-17(18)23)19-27-14(2)35-30-19/h3-4,11-12H,5-10H2,1-2H3,(H2,24,28).
What are the key properties of 10-[2-[4-[2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethyl]-4-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
10-[2-[4-[2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethyl]-4-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine has a molecular weight of 477.51 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[4-[2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]ethyl]-4-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is sourced from PubChem (CID 67578157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).