N-benzyl-2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide

C26H21FN4O2 — CID 20892126

IUPACN-benzyl-2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
SMILESO=C(Cn1ncc2c3ccccc3n(Cc3ccc(F)cc3)c2c1=O)NCc1ccccc1
InChIInChI=1S/C26H21FN4O2/c27-20-12-10-19(11-13-20)16-30-23-9-5-4-8-21(23)22-15-29-31(26(33)25(22)30)17-24(32)28-14-18-6-2-1-3-7-18/h1-13,15H,14,16-17H2,(H,28,32)
InChIKeyCSHUSQJSMMFDEW-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.86
Rot. Bonds6

About N-benzyl-2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide

N-benzyl-2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide (PubChem CID 20892126) has the molecular formula C26H21FN4O2 and a molecular weight of 440.48 g/mol. Its IUPAC name is N-benzyl-2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
PubChem CID20892126
Molecular FormulaC26H21FN4O2
Molecular Weight440.48 g/mol
Exact Mass440.16
IUPAC NameN-benzyl-2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
SMILESO=C(Cn1ncc2c3ccccc3n(Cc3ccc(F)cc3)c2c1=O)NCc1ccccc1
InChIInChI=1S/C26H21FN4O2/c27-20-12-10-19(11-13-20)16-30-23-9-5-4-8-21(23)22-15-29-31(26(33)25(22)30)17-24(32)28-14-18-6-2-1-3-7-18/h1-13,15H,14,16-17H2,(H,28,32)
InChIKeyCSHUSQJSMMFDEW-UHFFFAOYSA-N
XLogP3.86
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 20892238
2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(2-phenylpropyl)acetamide
CID 20892150
N-benzyl-2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892257
2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 20892152
N-[(4-chlorophenyl)methyl]-2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892046
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(4-methylcyclohexyl)acetamide
CID 6623641
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 20891977
N-[(4-methoxyphenyl)methyl]-2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892021
2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 20892242
2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-methylacetamide
CID 20892279
N-butan-2-yl-2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892227
2-[5-[(2-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 20892184

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide?
The IUPAC name of N-benzyl-2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide (CID 20892126) is N-benzyl-2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide?
The canonical SMILES for N-benzyl-2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide is O=C(Cn1ncc2c3ccccc3n(Cc3ccc(F)cc3)c2c1=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide?
The InChIKey is CSHUSQJSMMFDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O2/c27-20-12-10-19(11-13-20)16-30-23-9-5-4-8-21(23)22-15-29-31(26(33)25(22)30)17-24(32)28-14-18-6-2-1-3-7-18/h1-13,15H,14,16-17H2,(H,28,32).
What are the key properties of N-benzyl-2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide?
N-benzyl-2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide has a molecular weight of 440.48 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide is sourced from PubChem (CID 20892126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).