[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C22H24ClFN2O — CID 43920496

IUPAC[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(C1CCCN(Cc2c(F)cccc2Cl)C1)N1CCc2ccccc2C1
InChIInChI=1S/C22H24ClFN2O/c23-20-8-3-9-21(24)19(20)15-25-11-4-7-18(13-25)22(27)26-12-10-16-5-1-2-6-17(16)14-26/h1-3,5-6,8-9,18H,4,7,10-15H2
InChIKeyMZRUBDPFPVTQQC-UHFFFAOYSA-N
MW386.90 g/mol
LogP4.28
Rot. Bonds3

About [1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 43920496) has the molecular formula C22H24ClFN2O and a molecular weight of 386.90 g/mol. Its IUPAC name is [1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID43920496
Molecular FormulaC22H24ClFN2O
Molecular Weight386.90 g/mol
Exact Mass386.16
IUPAC Name[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(C1CCCN(Cc2c(F)cccc2Cl)C1)N1CCc2ccccc2C1
InChIInChI=1S/C22H24ClFN2O/c23-20-8-3-9-21(24)19(20)15-25-11-4-7-18(13-25)22(27)26-12-10-16-5-1-2-6-17(16)14-26/h1-3,5-6,8-9,18H,4,7,10-15H2
InChIKeyMZRUBDPFPVTQQC-UHFFFAOYSA-N
XLogP4.28
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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Related Compounds

(E)-3-(2-chloro-6-fluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 895955
[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 2903763
1-(2-Chloro-4-fluorobenzyl)-4-(3-phenylpropanoyl)piperazine
CID 2970236
1-[(3-chlorophenyl)methyl]-N-methyl-N-(phenylmethyl)-3-piperidinecarboxamide
CID 3500831
2-{[1-(4-Chlorobenzoyl)-3-piperidinyl]carbonyl}-1,2,3,4-tetrahydroisoquinoline
CID 3818651
N-(2-chlorobenzyl)-1-[2-(3-fluorophenyl)ethyl]-N-methyl-6-oxo-3-piperidinecarboxamide
CID 24794213
[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 94062326
2-[(4-Chlorophenyl)acetyl]-1,2,3,4-tetrahydroisoquinoline
CID 903147
5-[(5-chloro-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-1-[3-(4-morpholinyl)propyl]-2-piperidinone
CID 24791455
N-[(2-chlorophenyl)methyl]-1-[[2-(2-fluorophenyl)phenyl]methyl]piperidine-4-carboxamide
CID 134795929
N-[(2-chlorophenyl)methyl]-1-[[3-(2,4-difluorophenyl)phenyl]methyl]piperidine-3-carboxamide
CID 134800825
3,4-dihydroisoquinolin-2(1H)-yl[1-(4-fluorobenzyl)piperidin-4-yl]methanone
CID 1343500

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 43920496) is [1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(C1CCCN(Cc2c(F)cccc2Cl)C1)N1CCc2ccccc2C1.
What is the InChIKey of [1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is MZRUBDPFPVTQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O/c23-20-8-3-9-21(24)19(20)15-25-11-4-7-18(13-25)22(27)26-12-10-16-5-1-2-6-17(16)14-26/h1-3,5-6,8-9,18H,4,7,10-15H2.
What are the key properties of [1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 386.90 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 43920496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).