7-morpholin-4-yl-3-pyridin-4-yl-4H-isoquinolin-1-one;bis(2,2,2-trifluoroacetic acid)

C22H19F6N3O6 — CID 23156838

IUPAC7-morpholin-4-yl-3-pyridin-4-yl-4H-isoquinolin-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1N=C(c2ccncc2)Cc2ccc(N3CCOCC3)cc21
InChIInChI=1S/C18H17N3O2.2C2HF3O2/c22-18-16-12-15(21-7-9-23-10-8-21)2-1-14(16)11-17(20-18)13-3-5-19-6-4-13;2*3-2(4,5)1(6)7/h1-6,12H,7-11H2;2*(H,6,7)
InChIKeyBVFBWSOUXQEBTH-UHFFFAOYSA-N
MW535.40 g/mol
LogP3.37
Rot. Bonds2

About 7-morpholin-4-yl-3-pyridin-4-yl-4H-isoquinolin-1-one;bis(2,2,2-trifluoroacetic acid)

7-morpholin-4-yl-3-pyridin-4-yl-4H-isoquinolin-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 23156838) has the molecular formula C22H19F6N3O6 and a molecular weight of 535.40 g/mol. Its IUPAC name is 7-morpholin-4-yl-3-pyridin-4-yl-4H-isoquinolin-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-morpholin-4-yl-3-pyridin-4-yl-4H-isoquinolin-1-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID23156838
Molecular FormulaC22H19F6N3O6
Molecular Weight535.40 g/mol
Exact Mass535.12
IUPAC Name7-morpholin-4-yl-3-pyridin-4-yl-4H-isoquinolin-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1N=C(c2ccncc2)Cc2ccc(N3CCOCC3)cc21
InChIInChI=1S/C18H17N3O2.2C2HF3O2/c22-18-16-12-15(21-7-9-23-10-8-21)2-1-14(16)11-17(20-18)13-3-5-19-6-4-13;2*3-2(4,5)1(6)7/h1-6,12H,7-11H2;2*(H,6,7)
InChIKeyBVFBWSOUXQEBTH-UHFFFAOYSA-N
XLogP3.37
TPSA129.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.40
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-morpholin-4-yl-3-pyridin-4-yl-4H-isoquinolin-1-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-morpholin-4-yl-3-pyridin-4-yl-4H-isoquinolin-1-one;bis(2,2,2-trifluoroacetic acid) (CID 23156838) is 7-morpholin-4-yl-3-pyridin-4-yl-4H-isoquinolin-1-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-morpholin-4-yl-3-pyridin-4-yl-4H-isoquinolin-1-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-morpholin-4-yl-3-pyridin-4-yl-4H-isoquinolin-1-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1N=C(c2ccncc2)Cc2ccc(N3CCOCC3)cc21.
What is the InChIKey of 7-morpholin-4-yl-3-pyridin-4-yl-4H-isoquinolin-1-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BVFBWSOUXQEBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2.2C2HF3O2/c22-18-16-12-15(21-7-9-23-10-8-21)2-1-14(16)11-17(20-18)13-3-5-19-6-4-13;2*3-2(4,5)1(6)7/h1-6,12H,7-11H2;2*(H,6,7).
What are the key properties of 7-morpholin-4-yl-3-pyridin-4-yl-4H-isoquinolin-1-one;bis(2,2,2-trifluoroacetic acid)?
7-morpholin-4-yl-3-pyridin-4-yl-4H-isoquinolin-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 535.40 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-morpholin-4-yl-3-pyridin-4-yl-4H-isoquinolin-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 23156838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).