N-(5-chloro-2-fluorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)isoquinolin-1-amine

C22H23ClFN3 — CID 57410881

IUPACN-(5-chloro-2-fluorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)isoquinolin-1-amine
SMILESCc1cccc2c(Nc3cc(Cl)ccc3F)ncc(CN3CCCCC3)c12
InChIInChI=1S/C22H23ClFN3/c1-15-6-5-7-18-21(15)16(14-27-10-3-2-4-11-27)13-25-22(18)26-20-12-17(23)8-9-19(20)24/h5-9,12-13H,2-4,10-11,14H2,1H3,(H,25,26)
InChIKeyFWTFRVKNTLMJGC-UHFFFAOYSA-N
MW383.90 g/mol
LogP6.07
Rot. Bonds4

About N-(5-chloro-2-fluorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)isoquinolin-1-amine

N-(5-chloro-2-fluorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)isoquinolin-1-amine (PubChem CID 57410881) has the molecular formula C22H23ClFN3 and a molecular weight of 383.90 g/mol. Its IUPAC name is N-(5-chloro-2-fluorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)isoquinolin-1-amine.

Molecular Properties

Compound NameN-(5-chloro-2-fluorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)isoquinolin-1-amine
PubChem CID57410881
Molecular FormulaC22H23ClFN3
Molecular Weight383.90 g/mol
Exact Mass383.16
IUPAC NameN-(5-chloro-2-fluorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)isoquinolin-1-amine
SMILESCc1cccc2c(Nc3cc(Cl)ccc3F)ncc(CN3CCCCC3)c12
InChIInChI=1S/C22H23ClFN3/c1-15-6-5-7-18-21(15)16(14-27-10-3-2-4-11-27)13-25-22(18)26-20-12-17(23)8-9-19(20)24/h5-9,12-13H,2-4,10-11,14H2,1H3,(H,25,26)
InChIKeyFWTFRVKNTLMJGC-UHFFFAOYSA-N
XLogP6.07
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.90
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Aminoisoquinoline, 12b
CID 44473101
N-(4-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)butyl)isoquinolin-1-amine
CID 11554490
Cdk9-IN-2
CID 49855228
N-(7-chloroquinolin-4-yl)-N'-methyl-N'-[3-(quinolin-2-ylamino)propyl]propane-1,3-diamine
CID 91884589
3-(2,6-dichlorophenyl)-7-N-[4-(diethylamino)butyl]-1,6-naphthyridine-2,7-diamine
CID 5330145
N-(4-Chloro-7-p-tolyl-isoquinolin-1-yl)-guanidine
CID 44339119
Pyrazine-Pyridine Biheteroaryl 59
CID 5330384
6-[(3-Chloroanilino)methyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine
CID 462111
7-chloro-N-(4-fluorobenzyl)-4-methyl-2-quinolinamine
CID 3711195
N1-(7-(3-chlorophenyl)-1,6-naphthyridin-5-yl)propane-1,3-diamine
CID 10125658
N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)isoquinolin-1-amine
CID 11705395
N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxidoisoquinolin-2-ium-4-yl)methyl]pyrimidin-2-amine
CID 25050247

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-fluorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)isoquinolin-1-amine?
The IUPAC name of N-(5-chloro-2-fluorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)isoquinolin-1-amine (CID 57410881) is N-(5-chloro-2-fluorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)isoquinolin-1-amine.
What is the SMILES notation for N-(5-chloro-2-fluorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)isoquinolin-1-amine?
The canonical SMILES for N-(5-chloro-2-fluorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)isoquinolin-1-amine is Cc1cccc2c(Nc3cc(Cl)ccc3F)ncc(CN3CCCCC3)c12.
What is the InChIKey of N-(5-chloro-2-fluorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)isoquinolin-1-amine?
The InChIKey is FWTFRVKNTLMJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3/c1-15-6-5-7-18-21(15)16(14-27-10-3-2-4-11-27)13-25-22(18)26-20-12-17(23)8-9-19(20)24/h5-9,12-13H,2-4,10-11,14H2,1H3,(H,25,26).
What are the key properties of N-(5-chloro-2-fluorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)isoquinolin-1-amine?
N-(5-chloro-2-fluorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)isoquinolin-1-amine has a molecular weight of 383.90 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-fluorophenyl)-5-methyl-4-(piperidin-1-ylmethyl)isoquinolin-1-amine is sourced from PubChem (CID 57410881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).