N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C23H28FN3O3 — CID 3243933

IUPACN-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)NCCN(C)C)C1c1ccc(F)cc1
InChIInChI=1S/C23H28FN3O3/c1-26(2)13-12-25-22(28)20-18-6-4-5-7-19(18)23(29)27(14-15-30-3)21(20)16-8-10-17(24)11-9-16/h4-11,20-21H,12-15H2,1-3H3,(H,25,28)
InChIKeyAQSGOOFHJWXOPI-UHFFFAOYSA-N
MW413.49 g/mol
LogP2.43
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 3243933) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID3243933
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC NameN-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)NCCN(C)C)C1c1ccc(F)cc1
InChIInChI=1S/C23H28FN3O3/c1-26(2)13-12-25-22(28)20-18-6-4-5-7-19(18)23(29)27(14-15-30-3)21(20)16-8-10-17(24)11-9-16/h4-11,20-21H,12-15H2,1-3H3,(H,25,28)
InChIKeyAQSGOOFHJWXOPI-UHFFFAOYSA-N
XLogP2.43
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

8-Fluoro-2-(3-Piperidin-1-Ylpropanoyl)-1,3,4,5-Tetrahydrobenzo[c][1,6]naphthyridin-6(2h)-One
CID 9924905
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-(morpholin-4-ylmethyl)benzamide
CID 11585987
4-fluoro-N-[[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]benzamide
CID 56683775
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-methylbenzamide
CID 3958817
N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzamide
CID 2750525
(3S,11aR)-3-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
CID 11148641
(11R,11aR)-11-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
CID 11171955
(4r,11Ar)-1,2,3,4,11,11a-hexahydro-4-methyl-pyrazino[1,2-b]isoquinolin-6-one
CID 11206703
4-fluoro-N-[(1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]benzamide
CID 20345831
2-Methyl-1-oxo-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid (1-benzyl-2-oxo-ethyl)-amide
CID 44344211
N-cyclopropyl-4-methyl-3-[4-(3-morpholin-4-ylpropylcarbamoyl)phenyl]benzamide
CID 44578534
ethyl 4-[(3R)-3-[(4-fluoro-2-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
CID 46873657

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 3243933) is N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2ccccc2C(C(=O)NCCN(C)C)C1c1ccc(F)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is AQSGOOFHJWXOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-26(2)13-12-25-22(28)20-18-6-4-5-7-19(18)23(29)27(14-15-30-3)21(20)16-8-10-17(24)11-9-16/h4-11,20-21H,12-15H2,1-3H3,(H,25,28).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 413.49 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 3243933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).