N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide

C21H21FN4O3 — CID 120882988

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
SMILESO=C1CN(C(=O)CCC(=O)Nc2ccc3c(c2F)CCNC3)c2ccccc2N1
InChIInChI=1S/C21H21FN4O3/c22-21-14-9-10-23-11-13(14)5-6-16(21)25-18(27)7-8-20(29)26-12-19(28)24-15-3-1-2-4-17(15)26/h1-6,23H,7-12H2,(H,24,28)(H,25,27)
InChIKeyYTQLXIVXEQUINZ-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.18
Rot. Bonds4

About N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide (PubChem CID 120882988) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
PubChem CID120882988
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
SMILESO=C1CN(C(=O)CCC(=O)Nc2ccc3c(c2F)CCNC3)c2ccccc2N1
InChIInChI=1S/C21H21FN4O3/c22-21-14-9-10-23-11-13(14)5-6-16(21)25-18(27)7-8-20(29)26-12-19(28)24-15-3-1-2-4-17(15)26/h1-6,23H,7-12H2,(H,24,28)(H,25,27)
InChIKeyYTQLXIVXEQUINZ-UHFFFAOYSA-N
XLogP2.18
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide with MolForge

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Related Compounds

4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide
CID 51174755
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2-oxo-1-pyridinyl)acetamide;hydrochloride
CID 120881923
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-N',N'-dipropylbutanediamide
CID 120883280
N-[2-(methylamino)ethyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
CID 119502929
N-[5-chloro-2-(dimethylamino)phenyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
CID 55360109
N-cyclopropyl-4-methyl-3-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]benzamide
CID 55786174
2-hydroxy-N-[3-oxo-3-(3-oxo-2,4-dihydroquinoxalin-1-yl)propyl]acetamide
CID 163261629
3-[[benzyl(methyl)carbamoyl]amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide
CID 120883720
N-(2-methylquinolin-8-yl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide;hydrochloride
CID 171667543
methyl 3-(4-fluorophenyl)-3-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]propanoate
CID 55994155
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-pyrazol-1-ylacetamide
CID 120882854
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylacetamide;hydrochloride
CID 120884179

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide (CID 120882988) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide is O=C1CN(C(=O)CCC(=O)Nc2ccc3c(c2F)CCNC3)c2ccccc2N1.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide?
The InChIKey is YTQLXIVXEQUINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c22-21-14-9-10-23-11-13(14)5-6-16(21)25-18(27)7-8-20(29)26-12-19(28)24-15-3-1-2-4-17(15)26/h1-6,23H,7-12H2,(H,24,28)(H,25,27).
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide has a molecular weight of 396.42 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide is sourced from PubChem (CID 120882988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).