N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(2-fluoro-4-methoxyphenyl)acetamide

C23H20FN5O3 — CID 121265572

IUPACN-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(2-fluoro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)c(F)c1
InChIInChI=1S/C23H20FN5O3/c1-31-16-7-2-13(18(24)9-16)8-20(30)28-14-3-5-15(6-4-14)29-19-11-32-10-17(19)21-22(29)23(25)27-12-26-21/h2-7,9,12H,8,10-11H2,1H3,(H,28,30)(H2,25,26,27)
InChIKeyGLERJJWPTIMWTR-UHFFFAOYSA-N
MW433.44 g/mol
LogP3.36
Rot. Bonds5

About N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(2-fluoro-4-methoxyphenyl)acetamide

N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(2-fluoro-4-methoxyphenyl)acetamide (PubChem CID 121265572) has the molecular formula C23H20FN5O3 and a molecular weight of 433.44 g/mol. Its IUPAC name is N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(2-fluoro-4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(2-fluoro-4-methoxyphenyl)acetamide
PubChem CID121265572
Molecular FormulaC23H20FN5O3
Molecular Weight433.44 g/mol
Exact Mass433.16
IUPAC NameN-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(2-fluoro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)c(F)c1
InChIInChI=1S/C23H20FN5O3/c1-31-16-7-2-13(18(24)9-16)8-20(30)28-14-3-5-15(6-4-14)29-19-11-32-10-17(19)21-22(29)23(25)27-12-26-21/h2-7,9,12H,8,10-11H2,1H3,(H,28,30)(H2,25,26,27)
InChIKeyGLERJJWPTIMWTR-UHFFFAOYSA-N
XLogP3.36
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(2-fluoro-4-methoxyphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(2-fluoro-4-methoxyphenyl)acetamide?
The IUPAC name of N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(2-fluoro-4-methoxyphenyl)acetamide (CID 121265572) is N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(2-fluoro-4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(2-fluoro-4-methoxyphenyl)acetamide?
The canonical SMILES for N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(2-fluoro-4-methoxyphenyl)acetamide is COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)c(F)c1.
What is the InChIKey of N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(2-fluoro-4-methoxyphenyl)acetamide?
The InChIKey is GLERJJWPTIMWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3/c1-31-16-7-2-13(18(24)9-16)8-20(30)28-14-3-5-15(6-4-14)29-19-11-32-10-17(19)21-22(29)23(25)27-12-26-21/h2-7,9,12H,8,10-11H2,1H3,(H,28,30)(H2,25,26,27).
What are the key properties of N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(2-fluoro-4-methoxyphenyl)acetamide?
N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(2-fluoro-4-methoxyphenyl)acetamide has a molecular weight of 433.44 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(2-fluoro-4-methoxyphenyl)acetamide is sourced from PubChem (CID 121265572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).