1-[4-[4-[(4-fluoro-2-methylphenyl)methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]pyrrolidin-2-one

C26H30FN5O — CID 121298850

IUPAC1-[4-[4-[(4-fluoro-2-methylphenyl)methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]pyrrolidin-2-one
SMILESCc1cc(F)ccc1CN(C)C1CCN(c2nnc(N3CCCC3=O)c3ccccc23)CC1
InChIInChI=1S/C26H30FN5O/c1-18-16-20(27)10-9-19(18)17-30(2)21-11-14-31(15-12-21)25-22-6-3-4-7-23(22)26(29-28-25)32-13-5-8-24(32)33/h3-4,6-7,9-10,16,21H,5,8,11-15,17H2,1-2H3
InChIKeyDHNPTAIGKACTRV-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.30
Rot. Bonds5

About 1-[4-[4-[(4-fluoro-2-methylphenyl)methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]pyrrolidin-2-one

1-[4-[4-[(4-fluoro-2-methylphenyl)methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]pyrrolidin-2-one (PubChem CID 121298850) has the molecular formula C26H30FN5O and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-[4-[4-[(4-fluoro-2-methylphenyl)methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[4-[(4-fluoro-2-methylphenyl)methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]pyrrolidin-2-one
PubChem CID121298850
Molecular FormulaC26H30FN5O
Molecular Weight447.56 g/mol
Exact Mass447.24
IUPAC Name1-[4-[4-[(4-fluoro-2-methylphenyl)methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]pyrrolidin-2-one
SMILESCc1cc(F)ccc1CN(C)C1CCN(c2nnc(N3CCCC3=O)c3ccccc23)CC1
InChIInChI=1S/C26H30FN5O/c1-18-16-20(27)10-9-19(18)17-30(2)21-11-14-31(15-12-21)25-22-6-3-4-7-23(22)26(29-28-25)32-13-5-8-24(32)33/h3-4,6-7,9-10,16,21H,5,8,11-15,17H2,1-2H3
InChIKeyDHNPTAIGKACTRV-UHFFFAOYSA-N
XLogP4.30
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(4-fluoro-2-methylphenyl)methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[4-[(4-fluoro-2-methylphenyl)methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]pyrrolidin-2-one (CID 121298850) is 1-[4-[4-[(4-fluoro-2-methylphenyl)methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[4-[(4-fluoro-2-methylphenyl)methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[4-[(4-fluoro-2-methylphenyl)methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]pyrrolidin-2-one is Cc1cc(F)ccc1CN(C)C1CCN(c2nnc(N3CCCC3=O)c3ccccc23)CC1.
What is the InChIKey of 1-[4-[4-[(4-fluoro-2-methylphenyl)methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]pyrrolidin-2-one?
The InChIKey is DHNPTAIGKACTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O/c1-18-16-20(27)10-9-19(18)17-30(2)21-11-14-31(15-12-21)25-22-6-3-4-7-23(22)26(29-28-25)32-13-5-8-24(32)33/h3-4,6-7,9-10,16,21H,5,8,11-15,17H2,1-2H3.
What are the key properties of 1-[4-[4-[(4-fluoro-2-methylphenyl)methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]pyrrolidin-2-one?
1-[4-[4-[(4-fluoro-2-methylphenyl)methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]pyrrolidin-2-one has a molecular weight of 447.56 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(4-fluoro-2-methylphenyl)methyl-methylamino]piperidin-1-yl]phthalazin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 121298850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).