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

C23H20FN5O — CID 121265502

IUPACN-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(4-fluorophenyl)acetamide
SMILESNc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(F)cc5)cc4)c12)CCC3
InChIInChI=1S/C23H20FN5O/c24-15-6-4-14(5-7-15)12-20(30)28-16-8-10-17(11-9-16)29-19-3-1-2-18(19)21-22(29)23(25)27-13-26-21/h4-11,13H,1-3,12H2,(H,28,30)(H2,25,26,27)
InChIKeyLOPDRSUXQSVINJ-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.81
Rot. Bonds4

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]-2-(4-fluorophenyl)acetamide

N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(4-fluorophenyl)acetamide (PubChem CID 121265502) has the molecular formula C23H20FN5O and a molecular weight of 401.45 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]-2-(4-fluorophenyl)acetamide.

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]-2-(4-fluorophenyl)acetamide
PubChem CID121265502
Molecular FormulaC23H20FN5O
Molecular Weight401.45 g/mol
Exact Mass401.17
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]-2-(4-fluorophenyl)acetamide
SMILESNc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(F)cc5)cc4)c12)CCC3
InChIInChI=1S/C23H20FN5O/c24-15-6-4-14(5-7-15)12-20(30)28-16-8-10-17(11-9-16)29-19-3-1-2-18(19)21-22(29)23(25)27-13-26-21/h4-11,13H,1-3,12H2,(H,28,30)(H2,25,26,27)
InChIKeyLOPDRSUXQSVINJ-UHFFFAOYSA-N
XLogP3.81
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

Pentanoic acid {4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444866
Cyclopentanecarboxylic acid{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444867
3-(3-benzylimidazo[4,5-b]pyridin-2-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 20867290
2-fluoro-N-(4-imidazo[1,2-a]pyrimidin-2-ylphenyl)benzamide
CID 7080296
N-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-2-phenylacetamide
CID 700080
7,9-Dimethyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-one
CID 10092142
4-[[(2-amino-9-butylpurin-6-yl)amino]methyl]-N-(2-aminophenyl)benzamide
CID 10296337
4-[4-(2-Methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 10338957
3-(4-Aminoanilino)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 10928775
2-(4-Aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 11025244
7,9-Dimethyl-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3-dihydropyrido[2,3-b][1,4]diazepin-2-one
CID 11741454
3-(1-(6-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 15950311

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]-2-(4-fluorophenyl)acetamide?
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]-2-(4-fluorophenyl)acetamide (CID 121265502) 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]-2-(4-fluorophenyl)acetamide.
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]-2-(4-fluorophenyl)acetamide?
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]-2-(4-fluorophenyl)acetamide is Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(F)cc5)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]-2-(4-fluorophenyl)acetamide?
The InChIKey is LOPDRSUXQSVINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O/c24-15-6-4-14(5-7-15)12-20(30)28-16-8-10-17(11-9-16)29-19-3-1-2-18(19)21-22(29)23(25)27-13-26-21/h4-11,13H,1-3,12H2,(H,28,30)(H2,25,26,27).
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]-2-(4-fluorophenyl)acetamide?
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 401.45 g/mol, XLogP of 3.81, 4 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]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 121265502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).