7-(butanoylamino)-2-(2-chloro-5-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H25ClFN3O3 — CID 53146426

IUPAC7-(butanoylamino)-2-(2-chloro-5-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCC(=O)Nc1ccc2c(c1)CN(C(=O)c1cc(F)ccc1Cl)C(C(=O)N(C)C)C2
InChIInChI=1S/C23H25ClFN3O3/c1-4-5-21(29)26-17-8-6-14-11-20(23(31)27(2)3)28(13-15(14)10-17)22(30)18-12-16(25)7-9-19(18)24/h6-10,12,20H,4-5,11,13H2,1-3H3,(H,26,29)
InChIKeyOJWHZVNNYRHHDH-UHFFFAOYSA-N
MW445.92 g/mol
LogP3.87
Rot. Bonds5

About 7-(butanoylamino)-2-(2-chloro-5-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

7-(butanoylamino)-2-(2-chloro-5-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 53146426) has the molecular formula C23H25ClFN3O3 and a molecular weight of 445.92 g/mol. Its IUPAC name is 7-(butanoylamino)-2-(2-chloro-5-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name7-(butanoylamino)-2-(2-chloro-5-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID53146426
Molecular FormulaC23H25ClFN3O3
Molecular Weight445.92 g/mol
Exact Mass445.16
IUPAC Name7-(butanoylamino)-2-(2-chloro-5-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCC(=O)Nc1ccc2c(c1)CN(C(=O)c1cc(F)ccc1Cl)C(C(=O)N(C)C)C2
InChIInChI=1S/C23H25ClFN3O3/c1-4-5-21(29)26-17-8-6-14-11-20(23(31)27(2)3)28(13-15(14)10-17)22(30)18-12-16(25)7-9-19(18)24/h6-10,12,20H,4-5,11,13H2,1-3H3,(H,26,29)
InChIKeyOJWHZVNNYRHHDH-UHFFFAOYSA-N
XLogP3.87
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-(butanoylamino)-2-(2-chloro-5-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3R)-7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95095880
7-(butanoylamino)-2-(2-cyclopentylacetyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53146412
7-(butanoylamino)-2-(3-methoxybenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53146407
N-[(3S)-2-(2-chlorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095834
7-acetamido-2-(5-bromofuran-2-carbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53146472
N-[(3S)-2-(2-chlorobenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 95095975
N-[2-(2-fluorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 53146447
N-[(3R)-2-benzoyl-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095833
N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]butanamide
CID 17102767
N-[(3S)-2-(3,5-dimethylbenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095853
butan-1-amine;N-[2-(4-chloro-3-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 142299509
6-(butanoylamino)-N-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 58055291

Frequently Asked Questions

What is the IUPAC name of 7-(butanoylamino)-2-(2-chloro-5-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 7-(butanoylamino)-2-(2-chloro-5-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 53146426) is 7-(butanoylamino)-2-(2-chloro-5-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 7-(butanoylamino)-2-(2-chloro-5-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 7-(butanoylamino)-2-(2-chloro-5-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCCC(=O)Nc1ccc2c(c1)CN(C(=O)c1cc(F)ccc1Cl)C(C(=O)N(C)C)C2.
What is the InChIKey of 7-(butanoylamino)-2-(2-chloro-5-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is OJWHZVNNYRHHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O3/c1-4-5-21(29)26-17-8-6-14-11-20(23(31)27(2)3)28(13-15(14)10-17)22(30)18-12-16(25)7-9-19(18)24/h6-10,12,20H,4-5,11,13H2,1-3H3,(H,26,29).
What are the key properties of 7-(butanoylamino)-2-(2-chloro-5-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
7-(butanoylamino)-2-(2-chloro-5-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 445.92 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(butanoylamino)-2-(2-chloro-5-fluorobenzoyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 53146426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).