8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one

C23H17ClFN5O — CID 71232721

IUPAC8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@H](Nc1ccnn2ccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C23H17ClFN5O/c1-14(28-19-8-9-27-29-11-10-26-22(19)29)20-12-15-4-2-7-18(24)21(15)23(31)30(20)17-6-3-5-16(25)13-17/h2-14,28H,1H3/t14-/m0/s1
InChIKeyQUYOBZMELGXKKU-AWEZNQCLSA-N
MW433.87 g/mol
LogP5.00
Rot. Bonds4

About 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one

8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one (PubChem CID 71232721) has the molecular formula C23H17ClFN5O and a molecular weight of 433.87 g/mol. Its IUPAC name is 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one
PubChem CID71232721
Molecular FormulaC23H17ClFN5O
Molecular Weight433.87 g/mol
Exact Mass433.11
IUPAC Name8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@H](Nc1ccnn2ccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C23H17ClFN5O/c1-14(28-19-8-9-27-29-11-10-26-22(19)29)20-12-15-4-2-7-18(24)21(15)23(31)30(20)17-6-3-5-16(25)13-17/h2-14,28H,1H3/t14-/m0/s1
InChIKeyQUYOBZMELGXKKU-AWEZNQCLSA-N
XLogP5.00
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(trifluoromethyl)isoquinolin-1-one
CID 78043116
2-(3-fluorophenyl)-3-[1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 78043066
8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one
CID 118344671
[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]carbamic acid
CID 137463939
3-[(1S)-1-[(4-amino-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 71273660
[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] N-tert-butylcarbamate
CID 175036290
3-[1-[[5-(aminomethyl)-2-chloro-4-pyridinyl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 123191127
[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] carbamate
CID 175039954
8-chloro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)ethyl]-2-phenylisoquinolin-1-one
CID 70351055
8-chloro-3-[(1S)-1-[(1-methyl-2H-pyrimidin-5-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 175124579
8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 58008991
2-amino-N-[1-[8-chloro-2-(3-chlorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 168899800

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one (CID 71232721) is 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one is C[C@H](Nc1ccnn2ccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is QUYOBZMELGXKKU-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H17ClFN5O/c1-14(28-19-8-9-27-29-11-10-26-22(19)29)20-12-15-4-2-7-18(24)21(15)23(31)30(20)17-6-3-5-16(25)13-17/h2-14,28H,1H3/t14-/m0/s1.
What are the key properties of 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one?
8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 433.87 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-(imidazo[1,2-b]pyridazin-8-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 71232721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).