1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine

C20H21FN4 — CID 58379034

IUPAC1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine
SMILESC[C@@H]1CN[C@@H](C)CN1c1nnc(-c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C20H21FN4/c1-13-12-25(14(2)11-22-13)20-18-6-4-3-5-17(18)19(23-24-20)15-7-9-16(21)10-8-15/h3-10,13-14,22H,11-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyRQSQFGXQJQUZBS-UONOGXRCSA-N
MW336.41 g/mol
LogP3.62
Rot. Bonds2

About 1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine

1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine (PubChem CID 58379034) has the molecular formula C20H21FN4 and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine.

Molecular Properties

Compound Name1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine
PubChem CID58379034
Molecular FormulaC20H21FN4
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine
SMILESC[C@@H]1CN[C@@H](C)CN1c1nnc(-c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C20H21FN4/c1-13-12-25(14(2)11-22-13)20-18-6-4-3-5-17(18)19(23-24-20)15-7-9-16(21)10-8-15/h3-10,13-14,22H,11-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyRQSQFGXQJQUZBS-UONOGXRCSA-N
XLogP3.62
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 156495874
CID 156495874
CID 3155245
CID 3155245
CID 6401675
CID 6401675
CID 6404568
CID 6404568
CID 156495704
CID 156495704
CID 156526617
CID 156526617
CID 2953198
CID 2953198
CID 2952514
CID 2952514
CID 2952321
CID 2952321
CID 6401678
CID 6401678
CID 1069155
CID 1069155
CID 1386569
CID 1386569

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine?
The IUPAC name of 1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine (CID 58379034) is 1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine.
What is the SMILES notation for 1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine?
The canonical SMILES for 1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine is C[C@@H]1CN[C@@H](C)CN1c1nnc(-c2ccc(F)cc2)c2ccccc12.
What is the InChIKey of 1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine?
The InChIKey is RQSQFGXQJQUZBS-UONOGXRCSA-N. The full InChI is InChI=1S/C20H21FN4/c1-13-12-25(14(2)11-22-13)20-18-6-4-3-5-17(18)19(23-24-20)15-7-9-16(21)10-8-15/h3-10,13-14,22H,11-12H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of 1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine?
1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine has a molecular weight of 336.41 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)phthalazine is sourced from PubChem (CID 58379034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).