tert-butyl N-[8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate

C25H27FN4O4 — CID 155240014

About tert-butyl N-[8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate

tert-butyl N-[8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate (PubChem CID 155240014) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is tert-butyl N-[8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate
• PubChem CID: 155240014
• Molecular Formula: C25H27FN4O4
• Molecular Weight: 466.51 g/mol
• Exact Mass: 466.20
• IUPAC Name: tert-butyl N-[8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate
• SMILES: C=C(OCC)c1cnc(N(Cc2c(F)ccc3c2CCO3)C(=O)OC(C)(C)C)c2cnncc12
• InChI: InChI=1S/C25H27FN4O4/c1-6-32-15(2)17-11-27-23(19-13-29-28-12-18(17)19)30(24(31)34-25(3,4)5)14-20-16-9-10-33-22(16)8-7-21(20)26/h7-8,11-13H,2,6,9-10,14H2,1,3-5H3
• InChIKey: OZMYBHJSUIWJAG-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 86.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.51
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate?

The IUPAC name of tert-butyl N-[8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate (CID 155240014) is tert-butyl N-[8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate.

What is the SMILES notation for tert-butyl N-[8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate?

The canonical SMILES for tert-butyl N-[8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate is C=C(OCC)c1cnc(N(Cc2c(F)ccc3c2CCO3)C(=O)OC(C)(C)C)c2cnncc12.

What is the InChIKey of tert-butyl N-[8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate?

The InChIKey is OZMYBHJSUIWJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4/c1-6-32-15(2)17-11-27-23(19-13-29-28-12-18(17)19)30(24(31)34-25(3,4)5)14-20-16-9-10-33-22(16)8-7-21(20)26/h7-8,11-13H,2,6,9-10,14H2,1,3-5H3.

What are the key properties of tert-butyl N-[8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate?

tert-butyl N-[8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate has a molecular weight of 466.51 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[8-(1-ethoxyethenyl)pyrido[3,4-d]pyridazin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate is sourced from PubChem (CID 155240014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).