benzyl 8-fluoro-2-methyl-1-oxophthalazine-6-carboxylate

C17H13FN2O3 — CID 170384841

IUPACbenzyl 8-fluoro-2-methyl-1-oxophthalazine-6-carboxylate
SMILESCn1ncc2cc(C(=O)OCc3ccccc3)cc(F)c2c1=O
InChIInChI=1S/C17H13FN2O3/c1-20-16(21)15-13(9-19-20)7-12(8-14(15)18)17(22)23-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyHZSPJNVRAKWSEO-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.43
Rot. Bonds3

About benzyl 8-fluoro-2-methyl-1-oxophthalazine-6-carboxylate

benzyl 8-fluoro-2-methyl-1-oxophthalazine-6-carboxylate (PubChem CID 170384841) has the molecular formula C17H13FN2O3 and a molecular weight of 312.30 g/mol. Its IUPAC name is benzyl 8-fluoro-2-methyl-1-oxophthalazine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 8-fluoro-2-methyl-1-oxophthalazine-6-carboxylate
PubChem CID170384841
Molecular FormulaC17H13FN2O3
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC Namebenzyl 8-fluoro-2-methyl-1-oxophthalazine-6-carboxylate
SMILESCn1ncc2cc(C(=O)OCc3ccccc3)cc(F)c2c1=O
InChIInChI=1S/C17H13FN2O3/c1-20-16(21)15-13(9-19-20)7-12(8-14(15)18)17(22)23-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyHZSPJNVRAKWSEO-UHFFFAOYSA-N
XLogP2.43
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 1-oxo-2-propan-2-ylphthalazine-6-carboxylate
CID 170055458
2-fluoro-4-phenylmethoxycarbonylbenzoic acid
CID 59295092
(2-fluoro-4-phenylmethoxycarbonylphenyl)boronic acid
CID 71742045
dibenzyl pyridine-3,5-dicarboxylate
CID 71230133
benzyl 3,5-dimethylbenzoate
CID 54359872
benzyl 3,4,5-trihydroxybenzoate
CID 16656514
benzyl N-(1-methylindazol-5-yl)carbamate
CID 69411375
benzyl benzoate
CID 2345
ethyl 3,5-difluoro-4-phenylmethoxybenzoate
CID 165353841
benzyl 3-[(1-methylpyrazol-4-yl)amino]benzoate
CID 71846936
benzyl 2-chloro-6-methoxypyridine-4-carboxylate
CID 172647187
benzyl 5-(bromomethyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 138667259

Frequently Asked Questions

What is the IUPAC name of benzyl 8-fluoro-2-methyl-1-oxophthalazine-6-carboxylate?
The IUPAC name of benzyl 8-fluoro-2-methyl-1-oxophthalazine-6-carboxylate (CID 170384841) is benzyl 8-fluoro-2-methyl-1-oxophthalazine-6-carboxylate.
What is the SMILES notation for benzyl 8-fluoro-2-methyl-1-oxophthalazine-6-carboxylate?
The canonical SMILES for benzyl 8-fluoro-2-methyl-1-oxophthalazine-6-carboxylate is Cn1ncc2cc(C(=O)OCc3ccccc3)cc(F)c2c1=O.
What is the InChIKey of benzyl 8-fluoro-2-methyl-1-oxophthalazine-6-carboxylate?
The InChIKey is HZSPJNVRAKWSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O3/c1-20-16(21)15-13(9-19-20)7-12(8-14(15)18)17(22)23-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of benzyl 8-fluoro-2-methyl-1-oxophthalazine-6-carboxylate?
benzyl 8-fluoro-2-methyl-1-oxophthalazine-6-carboxylate has a molecular weight of 312.30 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-fluoro-2-methyl-1-oxophthalazine-6-carboxylate is sourced from PubChem (CID 170384841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).