ethyl 6-[4-[4-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrophthalazin-1-yl]piperazin-1-yl]pyridine-3-carboxylate

C27H30FN5O2 — CID 59191638

IUPACethyl 6-[4-[4-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrophthalazin-1-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(c3nnc(Cc4ccc(F)cc4)c4c3CCCC4)CC2)nc1
InChIInChI=1S/C27H30FN5O2/c1-2-35-27(34)20-9-12-25(29-18-20)32-13-15-33(16-14-32)26-23-6-4-3-5-22(23)24(30-31-26)17-19-7-10-21(28)11-8-19/h7-12,18H,2-6,13-17H2,1H3
InChIKeyWGNCREIMVSHCMO-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.98
Rot. Bonds6

About ethyl 6-[4-[4-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrophthalazin-1-yl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 6-[4-[4-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrophthalazin-1-yl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 59191638) has the molecular formula C27H30FN5O2 and a molecular weight of 475.57 g/mol. Its IUPAC name is ethyl 6-[4-[4-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrophthalazin-1-yl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[4-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrophthalazin-1-yl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID59191638
Molecular FormulaC27H30FN5O2
Molecular Weight475.57 g/mol
Exact Mass475.24
IUPAC Nameethyl 6-[4-[4-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrophthalazin-1-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(c3nnc(Cc4ccc(F)cc4)c4c3CCCC4)CC2)nc1
InChIInChI=1S/C27H30FN5O2/c1-2-35-27(34)20-9-12-25(29-18-20)32-13-15-33(16-14-32)26-23-6-4-3-5-22(23)24(30-31-26)17-19-7-10-21(28)11-8-19/h7-12,18H,2-6,13-17H2,1H3
InChIKeyWGNCREIMVSHCMO-UHFFFAOYSA-N
XLogP3.98
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[4-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrophthalazin-1-yl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[4-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrophthalazin-1-yl]piperazin-1-yl]pyridine-3-carboxylate (CID 59191638) is ethyl 6-[4-[4-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrophthalazin-1-yl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[4-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrophthalazin-1-yl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[4-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrophthalazin-1-yl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCN(c3nnc(Cc4ccc(F)cc4)c4c3CCCC4)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[4-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrophthalazin-1-yl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is WGNCREIMVSHCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-2-35-27(34)20-9-12-25(29-18-20)32-13-15-33(16-14-32)26-23-6-4-3-5-22(23)24(30-31-26)17-19-7-10-21(28)11-8-19/h7-12,18H,2-6,13-17H2,1H3.
What are the key properties of ethyl 6-[4-[4-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrophthalazin-1-yl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[4-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrophthalazin-1-yl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 475.57 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[4-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrophthalazin-1-yl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59191638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).