6-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one

C22H18FN3O5 — CID 51042979

IUPAC6-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCOc1ccc(-c2ccc(=O)n(CC(=O)c3ccc4c(c3)N(C)C(=O)CO4)n2)c(F)c1
InChIInChI=1S/C22H18FN3O5/c1-25-18-9-13(3-7-20(18)31-12-22(25)29)19(27)11-26-21(28)8-6-17(24-26)15-5-4-14(30-2)10-16(15)23/h3-10H,11-12H2,1-2H3
InChIKeyPCWKCKZBZWUWTQ-UHFFFAOYSA-N
MW423.40 g/mol
LogP2.30
Rot. Bonds5

About 6-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one

6-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 51042979) has the molecular formula C22H18FN3O5 and a molecular weight of 423.40 g/mol. Its IUPAC name is 6-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID51042979
Molecular FormulaC22H18FN3O5
Molecular Weight423.40 g/mol
Exact Mass423.12
IUPAC Name6-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCOc1ccc(-c2ccc(=O)n(CC(=O)c3ccc4c(c3)N(C)C(=O)CO4)n2)c(F)c1
InChIInChI=1S/C22H18FN3O5/c1-25-18-9-13(3-7-20(18)31-12-22(25)29)19(27)11-26-21(28)8-6-17(24-26)15-5-4-14(30-2)10-16(15)23/h3-10H,11-12H2,1-2H3
InChIKeyPCWKCKZBZWUWTQ-UHFFFAOYSA-N
XLogP2.30
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-methyl-6-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetyl]-1,4-benzoxazin-3-one
CID 51049228
6-[2-(2-chloro-5-methoxyphenyl)acetyl]-4-methyl-1,4-benzoxazin-3-one
CID 66697222
2-[[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]propanoic acid
CID 53371341
methyl (2S)-2-[[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]propanoate
CID 91639933
methyl 2-[[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]propanoate
CID 91821632
N-benzyl-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide
CID 51049159
1-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-4-carboxylic acid
CID 51053300
N-benzyl-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 51043150
6-(2-fluoro-4-methoxyphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyridazin-3-one
CID 51043193
2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 51054929
2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 51049147
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid
CID 116917982

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one (CID 51042979) is 6-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one is COc1ccc(-c2ccc(=O)n(CC(=O)c3ccc4c(c3)N(C)C(=O)CO4)n2)c(F)c1.
What is the InChIKey of 6-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is PCWKCKZBZWUWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O5/c1-25-18-9-13(3-7-20(18)31-12-22(25)29)19(27)11-26-21(28)8-6-17(24-26)15-5-4-14(30-2)10-16(15)23/h3-10H,11-12H2,1-2H3.
What are the key properties of 6-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one?
6-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 423.40 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 51042979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).