[(3-diazenyl-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate

C23H23F2N7O5 — CID 134302901

IUPAC[(3-diazenyl-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
SMILES[H]/N=N/c1cccnc1NOC(=O)c1c(C)c(C(=O)C(=O)NC2(C(=O)NC)CC(F)(F)C2)c2n1C1CC1C2
InChIInChI=1S/C23H23F2N7O5/c1-10-15(17(33)19(34)29-22(21(36)27-2)8-23(24,25)9-22)14-7-11-6-13(11)32(14)16(10)20(35)37-31-18-12(30-26)4-3-5-28-18/h3-5,11,13,26H,6-9H2,1-2H3,(H,27,36)(H,28,31)(H,29,34)/b30-26+
InChIKeyBOAIEOHAXJZQQX-URGPHPNLSA-N
MW515.48 g/mol
LogP2.37
Rot. Bonds8

About [(3-diazenyl-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate

[(3-diazenyl-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate (PubChem CID 134302901) has the molecular formula C23H23F2N7O5 and a molecular weight of 515.48 g/mol. Its IUPAC name is [(3-diazenyl-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate.

Molecular Properties

Compound Name[(3-diazenyl-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
PubChem CID134302901
Molecular FormulaC23H23F2N7O5
Molecular Weight515.48 g/mol
Exact Mass515.17
IUPAC Name[(3-diazenyl-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
SMILES[H]/N=N/c1cccnc1NOC(=O)c1c(C)c(C(=O)C(=O)NC2(C(=O)NC)CC(F)(F)C2)c2n1C1CC1C2
InChIInChI=1S/C23H23F2N7O5/c1-10-15(17(33)19(34)29-22(21(36)27-2)8-23(24,25)9-22)14-7-11-6-13(11)32(14)16(10)20(35)37-31-18-12(30-26)4-3-5-28-18/h3-5,11,13,26H,6-9H2,1-2H3,(H,27,36)(H,28,31)(H,29,34)/b30-26+
InChIKeyBOAIEOHAXJZQQX-URGPHPNLSA-N
XLogP2.37
TPSA167.63 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3-diazenyl-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
The IUPAC name of [(3-diazenyl-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate (CID 134302901) is [(3-diazenyl-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate.
What is the SMILES notation for [(3-diazenyl-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
The canonical SMILES for [(3-diazenyl-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate is [H]/N=N/c1cccnc1NOC(=O)c1c(C)c(C(=O)C(=O)NC2(C(=O)NC)CC(F)(F)C2)c2n1C1CC1C2.
What is the InChIKey of [(3-diazenyl-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
The InChIKey is BOAIEOHAXJZQQX-URGPHPNLSA-N. The full InChI is InChI=1S/C23H23F2N7O5/c1-10-15(17(33)19(34)29-22(21(36)27-2)8-23(24,25)9-22)14-7-11-6-13(11)32(14)16(10)20(35)37-31-18-12(30-26)4-3-5-28-18/h3-5,11,13,26H,6-9H2,1-2H3,(H,27,36)(H,28,31)(H,29,34)/b30-26+.
What are the key properties of [(3-diazenyl-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?
[(3-diazenyl-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate has a molecular weight of 515.48 g/mol, XLogP of 2.37, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-diazenyl-2-pyridinyl)amino] 7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate is sourced from PubChem (CID 134302901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).