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-5-methylphenyl)acetamide

C23H20FN5O2 — CID 121265564

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-5-methylphenyl)acetamide
SMILESCc1ccc(F)c(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)c1
InChIInChI=1S/C23H20FN5O2/c1-13-2-7-18(24)14(8-13)9-20(30)28-15-3-5-16(6-4-15)29-19-11-31-10-17(19)21-22(29)23(25)27-12-26-21/h2-8,12H,9-11H2,1H3,(H,28,30)(H2,25,26,27)
InChIKeyMMIBBLLLJSFRLU-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.66
Rot. Bonds4

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-5-methylphenyl)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-5-methylphenyl)acetamide (PubChem CID 121265564) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 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-5-methylphenyl)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-5-methylphenyl)acetamide
PubChem CID121265564
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
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-5-methylphenyl)acetamide
SMILESCc1ccc(F)c(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)c1
InChIInChI=1S/C23H20FN5O2/c1-13-2-7-18(24)14(8-13)9-20(30)28-15-3-5-16(6-4-15)29-19-11-31-10-17(19)21-22(29)23(25)27-12-26-21/h2-8,12H,9-11H2,1H3,(H,28,30)(H2,25,26,27)
InChIKeyMMIBBLLLJSFRLU-UHFFFAOYSA-N
XLogP3.66
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-5-methylphenyl)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-5-methylphenyl)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-5-methylphenyl)acetamide (CID 121265564) 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-5-methylphenyl)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-5-methylphenyl)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-5-methylphenyl)acetamide is Cc1ccc(F)c(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)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-5-methylphenyl)acetamide?
The InChIKey is MMIBBLLLJSFRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-13-2-7-18(24)14(8-13)9-20(30)28-15-3-5-16(6-4-15)29-19-11-31-10-17(19)21-22(29)23(25)27-12-26-21/h2-8,12H,9-11H2,1H3,(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-5-methylphenyl)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-5-methylphenyl)acetamide has a molecular weight of 417.44 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-5-methylphenyl)acetamide is sourced from PubChem (CID 121265564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).