2-(1-aminoisoquinolin-7-yl)oxy-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(2-fluorophenyl)acetamide

C27H22ClFN4O3 — CID 67268862

IUPAC2-(1-aminoisoquinolin-7-yl)oxy-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(2-fluorophenyl)acetamide
SMILESNc1nccc2ccc(OC(C(=O)Nc3ccc(N4CCCC4=O)c(Cl)c3)c3ccccc3F)cc12
InChIInChI=1S/C27H22ClFN4O3/c28-21-14-17(8-10-23(21)33-13-3-6-24(33)34)32-27(35)25(19-4-1-2-5-22(19)29)36-18-9-7-16-11-12-31-26(30)20(16)15-18/h1-2,4-5,7-12,14-15,25H,3,6,13H2,(H2,30,31)(H,32,35)
InChIKeyLRXNXZZFRXWMOP-UHFFFAOYSA-N
MW504.95 g/mol
LogP5.50
Rot. Bonds6

About 2-(1-aminoisoquinolin-7-yl)oxy-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(2-fluorophenyl)acetamide

2-(1-aminoisoquinolin-7-yl)oxy-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(2-fluorophenyl)acetamide (PubChem CID 67268862) has the molecular formula C27H22ClFN4O3 and a molecular weight of 504.95 g/mol. Its IUPAC name is 2-(1-aminoisoquinolin-7-yl)oxy-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(1-aminoisoquinolin-7-yl)oxy-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(2-fluorophenyl)acetamide
PubChem CID67268862
Molecular FormulaC27H22ClFN4O3
Molecular Weight504.95 g/mol
Exact Mass504.14
IUPAC Name2-(1-aminoisoquinolin-7-yl)oxy-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(2-fluorophenyl)acetamide
SMILESNc1nccc2ccc(OC(C(=O)Nc3ccc(N4CCCC4=O)c(Cl)c3)c3ccccc3F)cc12
InChIInChI=1S/C27H22ClFN4O3/c28-21-14-17(8-10-23(21)33-13-3-6-24(33)34)32-27(35)25(19-4-1-2-5-22(19)29)36-18-9-7-16-11-12-31-26(30)20(16)15-18/h1-2,4-5,7-12,14-15,25H,3,6,13H2,(H2,30,31)(H,32,35)
InChIKeyLRXNXZZFRXWMOP-UHFFFAOYSA-N
XLogP5.50
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.95
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(aminomethyl)phenyl]-N-[3-chloro-4-(2-oxopiperidin-1-yl)phenyl]-2-(2-fluorophenyl)propanamide;hydrochloride
CID 174467806
(2S)-2-[3-chloro-4-(2-oxopyrrolidin-1-yl)anilino]-N-(2-ethoxyphenyl)propanamide
CID 32508323
2-(1-aminoisoquinolin-7-yl)oxy-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]pentanamide
CID 67267856
N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]quinoxaline-2-carboxamide
CID 17452256
N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(2,5-dichlorophenoxy)acetamide
CID 24600272
2-cyclopentyloxy-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-phenylacetamide
CID 86939779
2-amino-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methoxypropanamide
CID 120989674
N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-[(3-chlorophenyl)sulfonylamino]propanamide
CID 42890350
3,5-dichloro-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methoxybenzamide
CID 86939994
2-(1-aminoisoquinolin-7-yl)oxy-4-methyl-N-[3-methyl-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pentanamide
CID 67267986
(2S)-2-[3-chloro-4-(2-oxopyrrolidin-1-yl)anilino]-N-quinolin-5-ylpropanamide
CID 34281309
1-benzyl-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 24625383

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoisoquinolin-7-yl)oxy-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(2-fluorophenyl)acetamide?
The IUPAC name of 2-(1-aminoisoquinolin-7-yl)oxy-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(2-fluorophenyl)acetamide (CID 67268862) is 2-(1-aminoisoquinolin-7-yl)oxy-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-(1-aminoisoquinolin-7-yl)oxy-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-(1-aminoisoquinolin-7-yl)oxy-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(2-fluorophenyl)acetamide is Nc1nccc2ccc(OC(C(=O)Nc3ccc(N4CCCC4=O)c(Cl)c3)c3ccccc3F)cc12.
What is the InChIKey of 2-(1-aminoisoquinolin-7-yl)oxy-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(2-fluorophenyl)acetamide?
The InChIKey is LRXNXZZFRXWMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN4O3/c28-21-14-17(8-10-23(21)33-13-3-6-24(33)34)32-27(35)25(19-4-1-2-5-22(19)29)36-18-9-7-16-11-12-31-26(30)20(16)15-18/h1-2,4-5,7-12,14-15,25H,3,6,13H2,(H2,30,31)(H,32,35).
What are the key properties of 2-(1-aminoisoquinolin-7-yl)oxy-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(2-fluorophenyl)acetamide?
2-(1-aminoisoquinolin-7-yl)oxy-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(2-fluorophenyl)acetamide has a molecular weight of 504.95 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoisoquinolin-7-yl)oxy-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 67268862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).