1-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]phthalazine

C21H22FN5 — CID 126892995

IUPAC1-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]phthalazine
SMILESFc1ccc(N2CCN(C3CN(c4nncc5ccccc45)C3)CC2)cc1
InChIInChI=1S/C21H22FN5/c22-17-5-7-18(8-6-17)25-9-11-26(12-10-25)19-14-27(15-19)21-20-4-2-1-3-16(20)13-23-24-21/h1-8,13,19H,9-12,14-15H2
InChIKeyPVKUAPHNBCFNMP-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.78
Rot. Bonds3

About 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]phthalazine

1-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]phthalazine (PubChem CID 126892995) has the molecular formula C21H22FN5 and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]phthalazine.

Molecular Properties

Compound Name1-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]phthalazine
PubChem CID126892995
Molecular FormulaC21H22FN5
Molecular Weight363.44 g/mol
Exact Mass363.19
IUPAC Name1-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]phthalazine
SMILESFc1ccc(N2CCN(C3CN(c4nncc5ccccc45)C3)CC2)cc1
InChIInChI=1S/C21H22FN5/c22-17-5-7-18(8-6-17)25-9-11-26(12-10-25)19-14-27(15-19)21-20-4-2-1-3-16(20)13-23-24-21/h1-8,13,19H,9-12,14-15H2
InChIKeyPVKUAPHNBCFNMP-UHFFFAOYSA-N
XLogP2.78
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]phthalazine?
The IUPAC name of 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]phthalazine (CID 126892995) is 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]phthalazine.
What is the SMILES notation for 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]phthalazine?
The canonical SMILES for 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]phthalazine is Fc1ccc(N2CCN(C3CN(c4nncc5ccccc45)C3)CC2)cc1.
What is the InChIKey of 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]phthalazine?
The InChIKey is PVKUAPHNBCFNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5/c22-17-5-7-18(8-6-17)25-9-11-26(12-10-25)19-14-27(15-19)21-20-4-2-1-3-16(20)13-23-24-21/h1-8,13,19H,9-12,14-15H2.
What are the key properties of 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]phthalazine?
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]phthalazine has a molecular weight of 363.44 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]phthalazine is sourced from PubChem (CID 126892995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).