1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]quinolin-7-yl]methyl]pyrrolidine-2,5-dione

C25H23ClFN3O3 — CID 138610526

IUPAC1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]quinolin-7-yl]methyl]pyrrolidine-2,5-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)ccc23)c1O[C@@H]1CNC[C@@H]1F
InChIInChI=1S/C25H23ClFN3O3/c1-14-8-16(26)10-19(25(14)33-22-12-28-11-20(22)27)17-6-7-29-21-9-15(2-3-18(17)21)13-30-23(31)4-5-24(30)32/h2-3,6-10,20,22,28H,4-5,11-13H2,1H3/t20-,22+/m0/s1
InChIKeyYFFRVAOLQRCXKN-RBBKRZOGSA-N
MW467.93 g/mol
LogP4.20
Rot. Bonds5

About 1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]quinolin-7-yl]methyl]pyrrolidine-2,5-dione

1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]quinolin-7-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 138610526) has the molecular formula C25H23ClFN3O3 and a molecular weight of 467.93 g/mol. Its IUPAC name is 1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]quinolin-7-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]quinolin-7-yl]methyl]pyrrolidine-2,5-dione
PubChem CID138610526
Molecular FormulaC25H23ClFN3O3
Molecular Weight467.93 g/mol
Exact Mass467.14
IUPAC Name1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]quinolin-7-yl]methyl]pyrrolidine-2,5-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)ccc23)c1O[C@@H]1CNC[C@@H]1F
InChIInChI=1S/C25H23ClFN3O3/c1-14-8-16(26)10-19(25(14)33-22-12-28-11-20(22)27)17-6-7-29-21-9-15(2-3-18(17)21)13-30-23(31)4-5-24(30)32/h2-3,6-10,20,22,28H,4-5,11-13H2,1H3/t20-,22+/m0/s1
InChIKeyYFFRVAOLQRCXKN-RBBKRZOGSA-N
XLogP4.20
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]quinolin-7-yl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]quinolin-7-yl]methyl]pyrrolidine-2,5-dione (CID 138610526) is 1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]quinolin-7-yl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]quinolin-7-yl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]quinolin-7-yl]methyl]pyrrolidine-2,5-dione is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)ccc23)c1O[C@@H]1CNC[C@@H]1F.
What is the InChIKey of 1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]quinolin-7-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is YFFRVAOLQRCXKN-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H23ClFN3O3/c1-14-8-16(26)10-19(25(14)33-22-12-28-11-20(22)27)17-6-7-29-21-9-15(2-3-18(17)21)13-30-23(31)4-5-24(30)32/h2-3,6-10,20,22,28H,4-5,11-13H2,1H3/t20-,22+/m0/s1.
What are the key properties of 1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]quinolin-7-yl]methyl]pyrrolidine-2,5-dione?
1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]quinolin-7-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 467.93 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]quinolin-7-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 138610526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).