2-[[8-(1-ethoxyethenyl)-8-azabicyclo[3.2.1]octan-3-ylidene]amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C25H25FN4O5 — CID 58187684

IUPAC2-[[8-(1-ethoxyethenyl)-8-azabicyclo[3.2.1]octan-3-ylidene]amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESC=C(OCC)N1C2CCC1CC(=NOc1nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]1)C2
InChIInChI=1S/C25H25FN4O5/c1-3-33-14(2)30-19-7-8-20(30)13-18(12-19)29-35-25-27-23(32)22-16(11-21(31)34-24(22)28-25)9-15-5-4-6-17(26)10-15/h4-6,10-11,19-20H,2-3,7-9,12-13H2,1H3,(H,27,28,32)
InChIKeyFGGZNDZXDKNKTH-UHFFFAOYSA-N
MW480.50 g/mol
LogP3.48
Rot. Bonds7

About 2-[[8-(1-ethoxyethenyl)-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-(1-ethoxyethenyl)-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 58187684) has the molecular formula C25H25FN4O5 and a molecular weight of 480.50 g/mol. Its IUPAC name is 2-[[8-(1-ethoxyethenyl)-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-(1-ethoxyethenyl)-8-azabicyclo[3.2.1]octan-3-ylidene]amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID58187684
Molecular FormulaC25H25FN4O5
Molecular Weight480.50 g/mol
Exact Mass480.18
IUPAC Name2-[[8-(1-ethoxyethenyl)-8-azabicyclo[3.2.1]octan-3-ylidene]amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESC=C(OCC)N1C2CCC1CC(=NOc1nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]1)C2
InChIInChI=1S/C25H25FN4O5/c1-3-33-14(2)30-19-7-8-20(30)13-18(12-19)29-35-25-27-23(32)22-16(11-21(31)34-24(22)28-25)9-15-5-4-6-17(26)10-15/h4-6,10-11,19-20H,2-3,7-9,12-13H2,1H3,(H,27,28,32)
InChIKeyFGGZNDZXDKNKTH-UHFFFAOYSA-N
XLogP3.48
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-(1-ethoxyethenyl)-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-(1-ethoxyethenyl)-8-azabicyclo[3.2.1]octan-3-ylidene]amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 58187684) is 2-[[8-(1-ethoxyethenyl)-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-(1-ethoxyethenyl)-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-(1-ethoxyethenyl)-8-azabicyclo[3.2.1]octan-3-ylidene]amino]oxy-5-[(3-fluorophenyl)methyl]-3H-pyrano[2,3-d]pyrimidine-4,7-dione is C=C(OCC)N1C2CCC1CC(=NOc1nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]1)C2.
What is the InChIKey of 2-[[8-(1-ethoxyethenyl)-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 FGGZNDZXDKNKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O5/c1-3-33-14(2)30-19-7-8-20(30)13-18(12-19)29-35-25-27-23(32)22-16(11-21(31)34-24(22)28-25)9-15-5-4-6-17(26)10-15/h4-6,10-11,19-20H,2-3,7-9,12-13H2,1H3,(H,27,28,32).
What are the key properties of 2-[[8-(1-ethoxyethenyl)-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-(1-ethoxyethenyl)-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 480.50 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(1-ethoxyethenyl)-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 58187684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).