2-[(8-acetyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C23H21FN4O5 — CID 58187730

IUPAC2-[(8-acetyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCC(=O)N1C2CCC1CC(=NOc1nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]1)C2
InChIInChI=1S/C23H21FN4O5/c1-12(29)28-17-5-6-18(28)11-16(10-17)27-33-23-25-21(31)20-14(9-19(30)32-22(20)26-23)7-13-3-2-4-15(24)8-13/h2-4,8-9,17-18H,5-7,10-11H2,1H3,(H,25,26,31)
InChIKeyJFBKTWUIEMPKPO-UHFFFAOYSA-N
MW452.44 g/mol
LogP2.51
Rot. Bonds4

About 2-[(8-acetyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione

2-[(8-acetyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 58187730) has the molecular formula C23H21FN4O5 and a molecular weight of 452.44 g/mol. Its IUPAC name is 2-[(8-acetyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-[(8-acetyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID58187730
Molecular FormulaC23H21FN4O5
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Name2-[(8-acetyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCC(=O)N1C2CCC1CC(=NOc1nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]1)C2
InChIInChI=1S/C23H21FN4O5/c1-12(29)28-17-5-6-18(28)11-16(10-17)27-33-23-25-21(31)20-14(9-19(30)32-22(20)26-23)7-13-3-2-4-15(24)8-13/h2-4,8-9,17-18H,5-7,10-11H2,1H3,(H,25,26,31)
InChIKeyJFBKTWUIEMPKPO-UHFFFAOYSA-N
XLogP2.51
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-[(8-acetyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-[(8-acetyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 58187730) is 2-[(8-acetyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-[(8-acetyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-[(8-acetyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CC(=O)N1C2CCC1CC(=NOc1nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]1)C2.
What is the InChIKey of 2-[(8-acetyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is JFBKTWUIEMPKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O5/c1-12(29)28-17-5-6-18(28)11-16(10-17)27-33-23-25-21(31)20-14(9-19(30)32-22(20)26-23)7-13-3-2-4-15(24)8-13/h2-4,8-9,17-18H,5-7,10-11H2,1H3,(H,25,26,31).
What are the key properties of 2-[(8-acetyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
2-[(8-acetyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 452.44 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-acetyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 58187730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).