[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate

C18H13ClFN3O4 — CID 7540458

IUPAC[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESC[C@@H](OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H13ClFN3O4/c1-9(16(24)21-14-7-6-10(20)8-13(14)19)27-18(26)15-11-4-2-3-5-12(11)17(25)23-22-15/h2-9H,1H3,(H,21,24)(H,23,25)/t9-/m1/s1
InChIKeyLCQZCFOTJMVNPE-SECBINFHSA-N
MW389.77 g/mol
LogP2.90
Rot. Bonds4

About [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate

[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 7540458) has the molecular formula C18H13ClFN3O4 and a molecular weight of 389.77 g/mol. Its IUPAC name is [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID7540458
Molecular FormulaC18H13ClFN3O4
Molecular Weight389.77 g/mol
Exact Mass389.06
IUPAC Name[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESC[C@@H](OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H13ClFN3O4/c1-9(16(24)21-14-7-6-10(20)8-13(14)19)27-18(26)15-11-4-2-3-5-12(11)17(25)23-22-15/h2-9H,1H3,(H,21,24)(H,23,25)/t9-/m1/s1
InChIKeyLCQZCFOTJMVNPE-SECBINFHSA-N
XLogP2.90
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.77
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate with MolForge

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Related Compounds

[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024100
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024135
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 55417837
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024179
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7539442
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7539455
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024203
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488888
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488890
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596572
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-iodobenzoate
CID 16521739
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7724801

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate (CID 7540458) is [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate is C[C@@H](OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is LCQZCFOTJMVNPE-SECBINFHSA-N. The full InChI is InChI=1S/C18H13ClFN3O4/c1-9(16(24)21-14-7-6-10(20)8-13(14)19)27-18(26)15-11-4-2-3-5-12(11)17(25)23-22-15/h2-9H,1H3,(H,21,24)(H,23,25)/t9-/m1/s1.
What are the key properties of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 389.77 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 7540458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).