3-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate

C19H15FN3O4- — CID 2608298

IUPAC3-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
SMILESCN(Cc1ccc(F)cc1)C(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O
InChIInChI=1S/C19H16FN3O4/c1-22(10-12-6-8-13(20)9-7-12)16(24)11-23-18(25)15-5-3-2-4-14(15)17(21-23)19(26)27/h2-9H,10-11H2,1H3,(H,26,27)/p-1
InChIKeyBDFCXRSCEZBDQI-UHFFFAOYSA-M
MW368.34 g/mol
LogP0.56
Rot. Bonds5

About 3-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate

3-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate (PubChem CID 2608298) has the molecular formula C19H15FN3O4- and a molecular weight of 368.34 g/mol. Its IUPAC name is 3-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name3-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
PubChem CID2608298
Molecular FormulaC19H15FN3O4-
Molecular Weight368.34 g/mol
Exact Mass368.11
IUPAC Name3-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
SMILESCN(Cc1ccc(F)cc1)C(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O
InChIInChI=1S/C19H16FN3O4/c1-22(10-12-6-8-13(20)9-7-12)16(24)11-23-18(25)15-5-3-2-4-14(15)17(21-23)19(26)27/h2-9H,10-11H2,1H3,(H,26,27)/p-1
InChIKeyBDFCXRSCEZBDQI-UHFFFAOYSA-M
XLogP0.56
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2362694
3-ethyl-4-oxophthalazine-1-carboxylate
CID 2388830
3-[2-(dicyclohexylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2394131
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 35701227
3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2394049
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide
CID 78881021
N-[(4-fluorophenyl)methyl]-N-methyl-3-(4-oxoquinazolin-3-yl)propanamide
CID 51272205
N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 29417377
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylate
CID 2386910
3-amino-N-[(4-fluorophenyl)methyl]-N-methylpropanamide
CID 39242618
[2-[(4-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502580
N-[(4-bromophenyl)methyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methylacetamide
CID 9416461

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The IUPAC name of 3-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate (CID 2608298) is 3-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for 3-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The canonical SMILES for 3-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate is CN(Cc1ccc(F)cc1)C(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O.
What is the InChIKey of 3-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The InChIKey is BDFCXRSCEZBDQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H16FN3O4/c1-22(10-12-6-8-13(20)9-7-12)16(24)11-23-18(25)15-5-3-2-4-14(15)17(21-23)19(26)27/h2-9H,10-11H2,1H3,(H,26,27)/p-1.
What are the key properties of 3-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
3-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate has a molecular weight of 368.34 g/mol, XLogP of 0.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2608298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).