[8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamic acid

C21H19FN4O4 — CID 155235237

IUPAC[8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamic acid
SMILESC=C(OCC)c1cnc(N(Cc2c(F)ccc3c2CCO3)C(=O)O)c2cnncc12
InChIInChI=1S/C21H19FN4O4/c1-3-29-12(2)14-8-23-20(16-10-25-24-9-15(14)16)26(21(27)28)11-17-13-6-7-30-19(13)5-4-18(17)22/h4-5,8-10H,2-3,6-7,11H2,1H3,(H,27,28)
InChIKeyVBUDRGRLYDWDLE-UHFFFAOYSA-N
MW410.41 g/mol
LogP3.79
Rot. Bonds6

About [8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamic acid

[8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamic acid (PubChem CID 155235237) has the molecular formula C21H19FN4O4 and a molecular weight of 410.41 g/mol. Its IUPAC name is [8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamic acid.

Molecular Properties

Compound Name[8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamic acid
PubChem CID155235237
Molecular FormulaC21H19FN4O4
Molecular Weight410.41 g/mol
Exact Mass410.14
IUPAC Name[8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamic acid
SMILESC=C(OCC)c1cnc(N(Cc2c(F)ccc3c2CCO3)C(=O)O)c2cnncc12
InChIInChI=1S/C21H19FN4O4/c1-3-29-12(2)14-8-23-20(16-10-25-24-9-15(14)16)26(21(27)28)11-17-13-6-7-30-19(13)5-4-18(17)22/h4-5,8-10H,2-3,6-7,11H2,1H3,(H,27,28)
InChIKeyVBUDRGRLYDWDLE-UHFFFAOYSA-N
XLogP3.79
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamic acid?
The IUPAC name of [8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamic acid (CID 155235237) is [8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamic acid.
What is the SMILES notation for [8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamic acid?
The canonical SMILES for [8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamic acid is C=C(OCC)c1cnc(N(Cc2c(F)ccc3c2CCO3)C(=O)O)c2cnncc12.
What is the InChIKey of [8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamic acid?
The InChIKey is VBUDRGRLYDWDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4/c1-3-29-12(2)14-8-23-20(16-10-25-24-9-15(14)16)26(21(27)28)11-17-13-6-7-30-19(13)5-4-18(17)22/h4-5,8-10H,2-3,6-7,11H2,1H3,(H,27,28).
What are the key properties of [8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamic acid?
[8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamic acid has a molecular weight of 410.41 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamic acid is sourced from PubChem (CID 155235237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).