[4-[(7-chloroquinolin-8-yl)methyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone

C21H18ClF2N3O — CID 55853223

IUPAC[4-[(7-chloroquinolin-8-yl)methyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCN(Cc2c(Cl)ccc3cccnc23)CC1
InChIInChI=1S/C21H18ClF2N3O/c22-17-5-3-14-2-1-7-25-20(14)16(17)13-26-8-10-27(11-9-26)21(28)15-4-6-18(23)19(24)12-15/h1-7,12H,8-11,13H2
InChIKeyVDKUPDRVNJIWOX-UHFFFAOYSA-N
MW401.84 g/mol
LogP4.12
Rot. Bonds3

About [4-[(7-chloroquinolin-8-yl)methyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone

[4-[(7-chloroquinolin-8-yl)methyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone (PubChem CID 55853223) has the molecular formula C21H18ClF2N3O and a molecular weight of 401.84 g/mol. Its IUPAC name is [4-[(7-chloroquinolin-8-yl)methyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-[(7-chloroquinolin-8-yl)methyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone
PubChem CID55853223
Molecular FormulaC21H18ClF2N3O
Molecular Weight401.84 g/mol
Exact Mass401.11
IUPAC Name[4-[(7-chloroquinolin-8-yl)methyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCN(Cc2c(Cl)ccc3cccnc23)CC1
InChIInChI=1S/C21H18ClF2N3O/c22-17-5-3-14-2-1-7-25-20(14)16(17)13-26-8-10-27(11-9-26)21(28)15-4-6-18(23)19(24)12-15/h1-7,12H,8-11,13H2
InChIKeyVDKUPDRVNJIWOX-UHFFFAOYSA-N
XLogP4.12
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.84
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(7-chloroquinolin-8-yl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55831932
N-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
CID 59634800
[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 121290739
N-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
CID 67505065
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 19329498
N-[2-fluoro-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 67505097
[4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042836
(3,4-difluorophenyl)-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]methanone
CID 51105832
N-[4-(4-benzyl-1,4-diazepane-1-carbonyl)-2-fluorophenyl]quinoline-8-sulfonamide
CID 67504796
[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 121290744
N-[2-fluoro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635310
[4-[(6-fluoroquinolin-8-yl)methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 33216209

Frequently Asked Questions

What is the IUPAC name of [4-[(7-chloroquinolin-8-yl)methyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone?
The IUPAC name of [4-[(7-chloroquinolin-8-yl)methyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone (CID 55853223) is [4-[(7-chloroquinolin-8-yl)methyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone.
What is the SMILES notation for [4-[(7-chloroquinolin-8-yl)methyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone?
The canonical SMILES for [4-[(7-chloroquinolin-8-yl)methyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone is O=C(c1ccc(F)c(F)c1)N1CCN(Cc2c(Cl)ccc3cccnc23)CC1.
What is the InChIKey of [4-[(7-chloroquinolin-8-yl)methyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone?
The InChIKey is VDKUPDRVNJIWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O/c22-17-5-3-14-2-1-7-25-20(14)16(17)13-26-8-10-27(11-9-26)21(28)15-4-6-18(23)19(24)12-15/h1-7,12H,8-11,13H2.
What are the key properties of [4-[(7-chloroquinolin-8-yl)methyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone?
[4-[(7-chloroquinolin-8-yl)methyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone has a molecular weight of 401.84 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(7-chloroquinolin-8-yl)methyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 55853223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).