6-(3-chloropropoxy)-N-(3,5-difluorophenyl)-7-methoxyphthalazin-1-amine

C18H16ClF2N3O2 — CID 68628196

IUPAC6-(3-chloropropoxy)-N-(3,5-difluorophenyl)-7-methoxyphthalazin-1-amine
SMILESCOc1cc2c(Nc3cc(F)cc(F)c3)nncc2cc1OCCCCl
InChIInChI=1S/C18H16ClF2N3O2/c1-25-16-9-15-11(5-17(16)26-4-2-3-19)10-22-24-18(15)23-14-7-12(20)6-13(21)8-14/h5-10H,2-4H2,1H3,(H,23,24)
InChIKeyCFJSHQKMTDXHKV-UHFFFAOYSA-N
MW379.79 g/mol
LogP4.67
Rot. Bonds7

About 6-(3-chloropropoxy)-N-(3,5-difluorophenyl)-7-methoxyphthalazin-1-amine

6-(3-chloropropoxy)-N-(3,5-difluorophenyl)-7-methoxyphthalazin-1-amine (PubChem CID 68628196) has the molecular formula C18H16ClF2N3O2 and a molecular weight of 379.79 g/mol. Its IUPAC name is 6-(3-chloropropoxy)-N-(3,5-difluorophenyl)-7-methoxyphthalazin-1-amine.

Molecular Properties

Compound Name6-(3-chloropropoxy)-N-(3,5-difluorophenyl)-7-methoxyphthalazin-1-amine
PubChem CID68628196
Molecular FormulaC18H16ClF2N3O2
Molecular Weight379.79 g/mol
Exact Mass379.09
IUPAC Name6-(3-chloropropoxy)-N-(3,5-difluorophenyl)-7-methoxyphthalazin-1-amine
SMILESCOc1cc2c(Nc3cc(F)cc(F)c3)nncc2cc1OCCCCl
InChIInChI=1S/C18H16ClF2N3O2/c1-25-16-9-15-11(5-17(16)26-4-2-3-19)10-22-24-18(15)23-14-7-12(20)6-13(21)8-14/h5-10H,2-4H2,1H3,(H,23,24)
InChIKeyCFJSHQKMTDXHKV-UHFFFAOYSA-N
XLogP4.67
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.79
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloropropoxy)-N-(3,5-difluorophenyl)-7-methoxyphthalazin-1-amine?
The IUPAC name of 6-(3-chloropropoxy)-N-(3,5-difluorophenyl)-7-methoxyphthalazin-1-amine (CID 68628196) is 6-(3-chloropropoxy)-N-(3,5-difluorophenyl)-7-methoxyphthalazin-1-amine.
What is the SMILES notation for 6-(3-chloropropoxy)-N-(3,5-difluorophenyl)-7-methoxyphthalazin-1-amine?
The canonical SMILES for 6-(3-chloropropoxy)-N-(3,5-difluorophenyl)-7-methoxyphthalazin-1-amine is COc1cc2c(Nc3cc(F)cc(F)c3)nncc2cc1OCCCCl.
What is the InChIKey of 6-(3-chloropropoxy)-N-(3,5-difluorophenyl)-7-methoxyphthalazin-1-amine?
The InChIKey is CFJSHQKMTDXHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2N3O2/c1-25-16-9-15-11(5-17(16)26-4-2-3-19)10-22-24-18(15)23-14-7-12(20)6-13(21)8-14/h5-10H,2-4H2,1H3,(H,23,24).
What are the key properties of 6-(3-chloropropoxy)-N-(3,5-difluorophenyl)-7-methoxyphthalazin-1-amine?
6-(3-chloropropoxy)-N-(3,5-difluorophenyl)-7-methoxyphthalazin-1-amine has a molecular weight of 379.79 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloropropoxy)-N-(3,5-difluorophenyl)-7-methoxyphthalazin-1-amine is sourced from PubChem (CID 68628196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).