(2-cyclopropyl-6-fluoroquinolin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride

C22H23Cl2FN4O — CID 120730275

IUPAC(2-cyclopropyl-6-fluoroquinolin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(C2CC2)nc2ccc(F)cc12)N1CCNCC1c1cccnc1
InChIInChI=1S/C22H21FN4O.2ClH/c23-16-5-6-19-17(10-16)18(11-20(26-19)14-3-4-14)22(28)27-9-8-25-13-21(27)15-2-1-7-24-12-15;;/h1-2,5-7,10-12,14,21,25H,3-4,8-9,13H2;2*1H
InChIKeyXUTBLZZGOMMGFR-UHFFFAOYSA-N
MW449.36 g/mol
LogP4.28
Rot. Bonds3

About (2-cyclopropyl-6-fluoroquinolin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride

(2-cyclopropyl-6-fluoroquinolin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride (PubChem CID 120730275) has the molecular formula C22H23Cl2FN4O and a molecular weight of 449.36 g/mol. Its IUPAC name is (2-cyclopropyl-6-fluoroquinolin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name(2-cyclopropyl-6-fluoroquinolin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
PubChem CID120730275
Molecular FormulaC22H23Cl2FN4O
Molecular Weight449.36 g/mol
Exact Mass448.12
IUPAC Name(2-cyclopropyl-6-fluoroquinolin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(C2CC2)nc2ccc(F)cc12)N1CCNCC1c1cccnc1
InChIInChI=1S/C22H21FN4O.2ClH/c23-16-5-6-19-17(10-16)18(11-20(26-19)14-3-4-14)22(28)27-9-8-25-13-21(27)15-2-1-7-24-12-15;;/h1-2,5-7,10-12,14,21,25H,3-4,8-9,13H2;2*1H
InChIKeyXUTBLZZGOMMGFR-UHFFFAOYSA-N
XLogP4.28
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2-cyclopropyl-6-fluoroquinolin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride with MolForge

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Related Compounds

(2,4-difluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120729758
(7-fluoro-2-methylquinolin-3-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120728867
(4-methylquinolin-3-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride
CID 120731327
1-[1-methyl-5-(2-pyridin-3-ylpiperazine-1-carbonyl)pyrrol-3-yl]ethanone;hydrochloride
CID 120732596
1-methyl-4-(2-pyridin-3-ylpiperazine-1-carbonyl)quinolin-2-one;hydrochloride
CID 120731988
(3-chloro-4-pyridinyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120730350
(3-chloro-5-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731063
(5-cyclopropyl-1-methylpyrazol-3-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731862
(5-cyclopropyl-2-pyridinyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120731790
[(2S)-2-phenylpiperazin-1-yl]-pyridin-3-ylmethanone
CID 94993839
(2-pyridin-3-ylpiperazin-1-yl)-thiophen-2-ylmethanone;hydrochloride
CID 120729292
[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120730321

Frequently Asked Questions

What is the IUPAC name of (2-cyclopropyl-6-fluoroquinolin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride?
The IUPAC name of (2-cyclopropyl-6-fluoroquinolin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride (CID 120730275) is (2-cyclopropyl-6-fluoroquinolin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride.
What is the SMILES notation for (2-cyclopropyl-6-fluoroquinolin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride?
The canonical SMILES for (2-cyclopropyl-6-fluoroquinolin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride is Cl.Cl.O=C(c1cc(C2CC2)nc2ccc(F)cc12)N1CCNCC1c1cccnc1.
What is the InChIKey of (2-cyclopropyl-6-fluoroquinolin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride?
The InChIKey is XUTBLZZGOMMGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O.2ClH/c23-16-5-6-19-17(10-16)18(11-20(26-19)14-3-4-14)22(28)27-9-8-25-13-21(27)15-2-1-7-24-12-15;;/h1-2,5-7,10-12,14,21,25H,3-4,8-9,13H2;2*1H.
What are the key properties of (2-cyclopropyl-6-fluoroquinolin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride?
(2-cyclopropyl-6-fluoroquinolin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride has a molecular weight of 449.36 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopropyl-6-fluoroquinolin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;dihydrochloride is sourced from PubChem (CID 120730275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).