N-(2-chloro-4-fluorophenyl)-2-isoquinolin-5-yloxy-N-pentan-3-ylacetamide

C22H22ClFN2O2 — CID 46937484

IUPACN-(2-chloro-4-fluorophenyl)-2-isoquinolin-5-yloxy-N-pentan-3-ylacetamide
SMILESCCC(CC)N(C(=O)COc1cccc2cnccc12)c1ccc(F)cc1Cl
InChIInChI=1S/C22H22ClFN2O2/c1-3-17(4-2)26(20-9-8-16(24)12-19(20)23)22(27)14-28-21-7-5-6-15-13-25-11-10-18(15)21/h5-13,17H,3-4,14H2,1-2H3
InChIKeyDSBNZLDVYYFXPA-UHFFFAOYSA-N
MW400.88 g/mol
LogP5.63
Rot. Bonds7

About N-(2-chloro-4-fluorophenyl)-2-isoquinolin-5-yloxy-N-pentan-3-ylacetamide

N-(2-chloro-4-fluorophenyl)-2-isoquinolin-5-yloxy-N-pentan-3-ylacetamide (PubChem CID 46937484) has the molecular formula C22H22ClFN2O2 and a molecular weight of 400.88 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-isoquinolin-5-yloxy-N-pentan-3-ylacetamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2-isoquinolin-5-yloxy-N-pentan-3-ylacetamide
PubChem CID46937484
Molecular FormulaC22H22ClFN2O2
Molecular Weight400.88 g/mol
Exact Mass400.14
IUPAC NameN-(2-chloro-4-fluorophenyl)-2-isoquinolin-5-yloxy-N-pentan-3-ylacetamide
SMILESCCC(CC)N(C(=O)COc1cccc2cnccc12)c1ccc(F)cc1Cl
InChIInChI=1S/C22H22ClFN2O2/c1-3-17(4-2)26(20-9-8-16(24)12-19(20)23)22(27)14-28-21-7-5-6-15-13-25-11-10-18(15)21/h5-13,17H,3-4,14H2,1-2H3
InChIKeyDSBNZLDVYYFXPA-UHFFFAOYSA-N
XLogP5.63
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.88
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chloro-4-fluorophenyl)-N-cyclopentyl-2-isoquinolin-5-yloxy-2-methylpropanamide
CID 46937488
5-[[2-(2-chloro-4-fluorophenyl)phenyl]methoxy]isoquinoline
CID 46935828
N-[3,4-dichloro-2-(isoquinolin-5-yloxymethyl)phenyl]acetamide
CID 86198865
N-[(1R)-1-(4-fluorophenyl)propyl]-5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carboxamide
CID 25461135
naphthalen-1-yl 2-(2-chloro-4-fluorophenoxy)acetate
CID 18226934
N-[4-chloro-3-(isoquinolin-5-yloxymethyl)-2-methylsulfanylphenyl]acetamide
CID 139761528
2-(2-chloro-4-fluorophenyl)-1-isoquinolin-5-ylethanamine
CID 63035799
7-fluoro-4-(2-isoquinolin-5-yloxyacetyl)-3-(2-methylpropyl)-1,3-dihydroquinoxalin-2-one
CID 67224428
2-[7-fluoro-4-(2-isoquinolin-5-yloxyacetyl)-3,3-dimethyl-2-oxoquinoxalin-1-yl]acetic acid
CID 67178161
2-isoquinolin-5-yloxy-N-(2-oxoethyl)acetamide
CID 143072918
3-(isoquinolin-5-yloxymethyl)benzoic acid
CID 12902801
(2S)-1-isoquinolin-5-yloxypropan-2-amine
CID 69075857

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-isoquinolin-5-yloxy-N-pentan-3-ylacetamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-2-isoquinolin-5-yloxy-N-pentan-3-ylacetamide (CID 46937484) is N-(2-chloro-4-fluorophenyl)-2-isoquinolin-5-yloxy-N-pentan-3-ylacetamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-2-isoquinolin-5-yloxy-N-pentan-3-ylacetamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-2-isoquinolin-5-yloxy-N-pentan-3-ylacetamide is CCC(CC)N(C(=O)COc1cccc2cnccc12)c1ccc(F)cc1Cl.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-isoquinolin-5-yloxy-N-pentan-3-ylacetamide?
The InChIKey is DSBNZLDVYYFXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O2/c1-3-17(4-2)26(20-9-8-16(24)12-19(20)23)22(27)14-28-21-7-5-6-15-13-25-11-10-18(15)21/h5-13,17H,3-4,14H2,1-2H3.
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-isoquinolin-5-yloxy-N-pentan-3-ylacetamide?
N-(2-chloro-4-fluorophenyl)-2-isoquinolin-5-yloxy-N-pentan-3-ylacetamide has a molecular weight of 400.88 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-2-isoquinolin-5-yloxy-N-pentan-3-ylacetamide is sourced from PubChem (CID 46937484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).