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

C22H19N5O — CID 66556925

IUPACN-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]benzamide
SMILESNc1ncnc2c3c(n(-c4ccc(NC(=O)c5ccccc5)cc4)c12)CCC3
InChIInChI=1S/C22H19N5O/c23-21-20-19(24-13-25-21)17-7-4-8-18(17)27(20)16-11-9-15(10-12-16)26-22(28)14-5-2-1-3-6-14/h1-3,5-6,9-13H,4,7-8H2,(H,26,28)(H2,23,24,25)
InChIKeyCZBGTXKZLJWPIB-UHFFFAOYSA-N
MW369.43 g/mol
LogP3.74
Rot. Bonds3

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

N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]benzamide (PubChem CID 66556925) has the molecular formula C22H19N5O and a molecular weight of 369.43 g/mol. Its IUPAC name is N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]benzamide
PubChem CID66556925
Molecular FormulaC22H19N5O
Molecular Weight369.43 g/mol
Exact Mass369.16
IUPAC NameN-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]benzamide
SMILESNc1ncnc2c3c(n(-c4ccc(NC(=O)c5ccccc5)cc4)c12)CCC3
InChIInChI=1S/C22H19N5O/c23-21-20-19(24-13-25-21)17-7-4-8-18(17)27(20)16-11-9-15(10-12-16)26-22(28)14-5-2-1-3-6-14/h1-3,5-6,9-13H,4,7-8H2,(H,26,28)(H2,23,24,25)
InChIKeyCZBGTXKZLJWPIB-UHFFFAOYSA-N
XLogP3.74
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]benzamide?
The IUPAC name of N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]benzamide (CID 66556925) is N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]benzamide.
What is the SMILES notation for N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]benzamide?
The canonical SMILES for N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]benzamide is Nc1ncnc2c3c(n(-c4ccc(NC(=O)c5ccccc5)cc4)c12)CCC3.
What is the InChIKey of N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]benzamide?
The InChIKey is CZBGTXKZLJWPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O/c23-21-20-19(24-13-25-21)17-7-4-8-18(17)27(20)16-11-9-15(10-12-16)26-22(28)14-5-2-1-3-6-14/h1-3,5-6,9-13H,4,7-8H2,(H,26,28)(H2,23,24,25).
What are the key properties of N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]benzamide?
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]benzamide has a molecular weight of 369.43 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]benzamide is sourced from PubChem (CID 66556925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).