9-fluoro-8-heptoxychromeno[2,3-d]pyrimidine-2,4-dione

C18H19FN2O4 — CID 129292806

IUPAC9-fluoro-8-heptoxychromeno[2,3-d]pyrimidine-2,4-dione
SMILESCCCCCCCOc1ccc2cc3c(=O)[nH]c(=O)nc-3oc2c1F
InChIInChI=1S/C18H19FN2O4/c1-2-3-4-5-6-9-24-13-8-7-11-10-12-16(22)20-18(23)21-17(12)25-15(11)14(13)19/h7-8,10H,2-6,9H2,1H3,(H,20,22,23)
InChIKeyRKSJDYJDWSAIDE-UHFFFAOYSA-N
MW346.36 g/mol
LogP3.47
Rot. Bonds7

About 9-fluoro-8-heptoxychromeno[2,3-d]pyrimidine-2,4-dione

9-fluoro-8-heptoxychromeno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129292806) has the molecular formula C18H19FN2O4 and a molecular weight of 346.36 g/mol. Its IUPAC name is 9-fluoro-8-heptoxychromeno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-fluoro-8-heptoxychromeno[2,3-d]pyrimidine-2,4-dione
PubChem CID129292806
Molecular FormulaC18H19FN2O4
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Name9-fluoro-8-heptoxychromeno[2,3-d]pyrimidine-2,4-dione
SMILESCCCCCCCOc1ccc2cc3c(=O)[nH]c(=O)nc-3oc2c1F
InChIInChI=1S/C18H19FN2O4/c1-2-3-4-5-6-9-24-13-8-7-11-10-12-16(22)20-18(23)21-17(12)25-15(11)14(13)19/h7-8,10H,2-6,9H2,1H3,(H,20,22,23)
InChIKeyRKSJDYJDWSAIDE-UHFFFAOYSA-N
XLogP3.47
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-8-heptoxychromeno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 9-fluoro-8-heptoxychromeno[2,3-d]pyrimidine-2,4-dione (CID 129292806) is 9-fluoro-8-heptoxychromeno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 9-fluoro-8-heptoxychromeno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 9-fluoro-8-heptoxychromeno[2,3-d]pyrimidine-2,4-dione is CCCCCCCOc1ccc2cc3c(=O)[nH]c(=O)nc-3oc2c1F.
What is the InChIKey of 9-fluoro-8-heptoxychromeno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is RKSJDYJDWSAIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4/c1-2-3-4-5-6-9-24-13-8-7-11-10-12-16(22)20-18(23)21-17(12)25-15(11)14(13)19/h7-8,10H,2-6,9H2,1H3,(H,20,22,23).
What are the key properties of 9-fluoro-8-heptoxychromeno[2,3-d]pyrimidine-2,4-dione?
9-fluoro-8-heptoxychromeno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 346.36 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-8-heptoxychromeno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129292806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).