8-fluoro-6-(1-fluoro-2-methylpropan-2-yl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one

C35H34F2N6O5 — CID 56655671

IUPAC8-fluoro-6-(1-fluoro-2-methylpropan-2-yl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one
SMILESCn1nc(-c2cccc(-n3ccc4cc(C(C)(C)CF)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C35H34F2N6O5/c1-35(2,20-36)23-15-21-9-10-43(34(47)31(21)26(37)16-23)29-6-4-5-24(25(29)19-44)27-17-28(33(46)41(3)40-27)39-30-8-7-22(18-38-30)32(45)42-11-13-48-14-12-42/h4-10,15-18,44H,11-14,19-20H2,1-3H3,(H,38,39)
InChIKeyQIXHERAPHKGYQN-UHFFFAOYSA-N
MW656.69 g/mol
LogP4.24
Rot. Bonds8

About 8-fluoro-6-(1-fluoro-2-methylpropan-2-yl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one

8-fluoro-6-(1-fluoro-2-methylpropan-2-yl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one (PubChem CID 56655671) has the molecular formula C35H34F2N6O5 and a molecular weight of 656.69 g/mol. Its IUPAC name is 8-fluoro-6-(1-fluoro-2-methylpropan-2-yl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-fluoro-6-(1-fluoro-2-methylpropan-2-yl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one
PubChem CID56655671
Molecular FormulaC35H34F2N6O5
Molecular Weight656.69 g/mol
Exact Mass656.26
IUPAC Name8-fluoro-6-(1-fluoro-2-methylpropan-2-yl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one
SMILESCn1nc(-c2cccc(-n3ccc4cc(C(C)(C)CF)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C35H34F2N6O5/c1-35(2,20-36)23-15-21-9-10-43(34(47)31(21)26(37)16-23)29-6-4-5-24(25(29)19-44)27-17-28(33(46)41(3)40-27)39-30-8-7-22(18-38-30)32(45)42-11-13-48-14-12-42/h4-10,15-18,44H,11-14,19-20H2,1-3H3,(H,38,39)
InChIKeyQIXHERAPHKGYQN-UHFFFAOYSA-N
XLogP4.24
TPSA131.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.69
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-(1-fluoro-2-methylpropan-2-yl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one?
The IUPAC name of 8-fluoro-6-(1-fluoro-2-methylpropan-2-yl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one (CID 56655671) is 8-fluoro-6-(1-fluoro-2-methylpropan-2-yl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one.
What is the SMILES notation for 8-fluoro-6-(1-fluoro-2-methylpropan-2-yl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one?
The canonical SMILES for 8-fluoro-6-(1-fluoro-2-methylpropan-2-yl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one is Cn1nc(-c2cccc(-n3ccc4cc(C(C)(C)CF)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.
What is the InChIKey of 8-fluoro-6-(1-fluoro-2-methylpropan-2-yl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one?
The InChIKey is QIXHERAPHKGYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N6O5/c1-35(2,20-36)23-15-21-9-10-43(34(47)31(21)26(37)16-23)29-6-4-5-24(25(29)19-44)27-17-28(33(46)41(3)40-27)39-30-8-7-22(18-38-30)32(45)42-11-13-48-14-12-42/h4-10,15-18,44H,11-14,19-20H2,1-3H3,(H,38,39).
What are the key properties of 8-fluoro-6-(1-fluoro-2-methylpropan-2-yl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one?
8-fluoro-6-(1-fluoro-2-methylpropan-2-yl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one has a molecular weight of 656.69 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-(1-fluoro-2-methylpropan-2-yl)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]isoquinolin-1-one is sourced from PubChem (CID 56655671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).