(3-fluoro-4-methoxyphenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate

C24H19FN2O4 — CID 4858436

IUPAC(3-fluoro-4-methoxyphenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESCOc1ccc(COC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1F
InChIInChI=1S/C24H19FN2O4/c1-30-21-12-11-17(13-20(21)25)15-31-24(29)22-18-9-5-6-10-19(18)23(28)27(26-22)14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3
InChIKeyPHISLKMIUVIGJR-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.95
Rot. Bonds6

About (3-fluoro-4-methoxyphenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate

(3-fluoro-4-methoxyphenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate (PubChem CID 4858436) has the molecular formula C24H19FN2O4 and a molecular weight of 418.42 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
PubChem CID4858436
Molecular FormulaC24H19FN2O4
Molecular Weight418.42 g/mol
Exact Mass418.13
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESCOc1ccc(COC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1F
InChIInChI=1S/C24H19FN2O4/c1-30-21-12-11-17(13-20(21)25)15-31-24(29)22-18-9-5-6-10-19(18)23(28)27(26-22)14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3
InChIKeyPHISLKMIUVIGJR-UHFFFAOYSA-N
XLogP3.95
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-methoxy-4-methylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 8862426
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 30763182
(7-methoxy-2-oxochromen-4-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
CID 42973144
3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide
CID 41261547
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 46814496
(2-ethoxyphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 55331857
(2-cyanophenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
CID 40752269
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
CID 42983353
3-[(5-chloro-2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 16611101
(3-fluoro-4-methoxyphenyl)methyl naphthalene-1-carboxylate
CID 7785264
(3-methylphenyl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898412
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191293

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate (CID 4858436) is (3-fluoro-4-methoxyphenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate is COc1ccc(COC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate?
The InChIKey is PHISLKMIUVIGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O4/c1-30-21-12-11-17(13-20(21)25)15-31-24(29)22-18-9-5-6-10-19(18)23(28)27(26-22)14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate?
(3-fluoro-4-methoxyphenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate has a molecular weight of 418.42 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 4858436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).