N-[2-(2-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide

C23H24FN3O3 — CID 53146447

IUPACN-[2-(2-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1F)C(C(=O)N1CCCC1)C2
InChIInChI=1S/C23H24FN3O3/c1-15(28)25-18-9-8-16-13-21(23(30)26-10-4-5-11-26)27(14-17(16)12-18)22(29)19-6-2-3-7-20(19)24/h2-3,6-9,12,21H,4-5,10-11,13-14H2,1H3,(H,25,28)
InChIKeyWBRMWQPPLMJDDH-UHFFFAOYSA-N
MW409.46 g/mol
LogP2.97
Rot. Bonds3

About N-[2-(2-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide

N-[2-(2-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide (PubChem CID 53146447) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is N-[2-(2-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
PubChem CID53146447
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC NameN-[2-(2-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1F)C(C(=O)N1CCCC1)C2
InChIInChI=1S/C23H24FN3O3/c1-15(28)25-18-9-8-16-13-21(23(30)26-10-4-5-11-26)27(14-17(16)12-18)22(29)19-6-2-3-7-20(19)24/h2-3,6-9,12,21H,4-5,10-11,13-14H2,1H3,(H,25,28)
InChIKeyWBRMWQPPLMJDDH-UHFFFAOYSA-N
XLogP2.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S)-2-(2-chlorobenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 95095975
N-[2-(2-methoxybenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 53146445
N-[(3S)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 95095955
N-[(3S)-2-(2-chlorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095834
N-[(3R)-2-(2-methoxybenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095852
N-[(3R)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095833
7-acetamido-N,N-dimethyl-2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53146474
N-[(3S)-2-(3,5-dimethylbenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095853
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-fluorobenzamide
CID 16942831
N-[(3S)-2-(3,4-dimethylbenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095845
[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone
CID 78776864
[(3R)-2-(5-chloro-2,4-dihydroxybenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 134143766

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The IUPAC name of N-[2-(2-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide (CID 53146447) is N-[2-(2-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide.
What is the SMILES notation for N-[2-(2-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The canonical SMILES for N-[2-(2-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide is CC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1F)C(C(=O)N1CCCC1)C2.
What is the InChIKey of N-[2-(2-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The InChIKey is WBRMWQPPLMJDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-15(28)25-18-9-8-16-13-21(23(30)26-10-4-5-11-26)27(14-17(16)12-18)22(29)19-6-2-3-7-20(19)24/h2-3,6-9,12,21H,4-5,10-11,13-14H2,1H3,(H,25,28).
What are the key properties of N-[2-(2-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
N-[2-(2-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide has a molecular weight of 409.46 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide is sourced from PubChem (CID 53146447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).