2-[(4R)-6-bromo-4-[(1R)-1-fluoroethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide

C17H15BrF2N4O2 — CID 163371613

IUPAC2-[(4R)-6-bromo-4-[(1R)-1-fluoroethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESC[C@@H](F)[C@H]1CN(CC(=O)Nc2ncc(F)cn2)C(=O)c2ccc(Br)cc21
InChIInChI=1S/C17H15BrF2N4O2/c1-9(19)14-7-24(16(26)12-3-2-10(18)4-13(12)14)8-15(25)23-17-21-5-11(20)6-22-17/h2-6,9,14H,7-8H2,1H3,(H,21,22,23,25)/t9-,14-/m1/s1
InChIKeyTVTXGIGWVPPRCF-YMTOWFKASA-N
MW425.23 g/mol
LogP2.91
Rot. Bonds4

About 2-[(4R)-6-bromo-4-[(1R)-1-fluoroethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide

2-[(4R)-6-bromo-4-[(1R)-1-fluoroethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide (PubChem CID 163371613) has the molecular formula C17H15BrF2N4O2 and a molecular weight of 425.23 g/mol. Its IUPAC name is 2-[(4R)-6-bromo-4-[(1R)-1-fluoroethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4R)-6-bromo-4-[(1R)-1-fluoroethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
PubChem CID163371613
Molecular FormulaC17H15BrF2N4O2
Molecular Weight425.23 g/mol
Exact Mass424.03
IUPAC Name2-[(4R)-6-bromo-4-[(1R)-1-fluoroethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
SMILESC[C@@H](F)[C@H]1CN(CC(=O)Nc2ncc(F)cn2)C(=O)c2ccc(Br)cc21
InChIInChI=1S/C17H15BrF2N4O2/c1-9(19)14-7-24(16(26)12-3-2-10(18)4-13(12)14)8-15(25)23-17-21-5-11(20)6-22-17/h2-6,9,14H,7-8H2,1H3,(H,21,22,23,25)/t9-,14-/m1/s1
InChIKeyTVTXGIGWVPPRCF-YMTOWFKASA-N
XLogP2.91
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.23
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-6-bromo-4-[(1R)-1-fluoroethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
The IUPAC name of 2-[(4R)-6-bromo-4-[(1R)-1-fluoroethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide (CID 163371613) is 2-[(4R)-6-bromo-4-[(1R)-1-fluoroethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide.
What is the SMILES notation for 2-[(4R)-6-bromo-4-[(1R)-1-fluoroethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
The canonical SMILES for 2-[(4R)-6-bromo-4-[(1R)-1-fluoroethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide is C[C@@H](F)[C@H]1CN(CC(=O)Nc2ncc(F)cn2)C(=O)c2ccc(Br)cc21.
What is the InChIKey of 2-[(4R)-6-bromo-4-[(1R)-1-fluoroethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
The InChIKey is TVTXGIGWVPPRCF-YMTOWFKASA-N. The full InChI is InChI=1S/C17H15BrF2N4O2/c1-9(19)14-7-24(16(26)12-3-2-10(18)4-13(12)14)8-15(25)23-17-21-5-11(20)6-22-17/h2-6,9,14H,7-8H2,1H3,(H,21,22,23,25)/t9-,14-/m1/s1.
What are the key properties of 2-[(4R)-6-bromo-4-[(1R)-1-fluoroethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide?
2-[(4R)-6-bromo-4-[(1R)-1-fluoroethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide has a molecular weight of 425.23 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-6-bromo-4-[(1R)-1-fluoroethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide is sourced from PubChem (CID 163371613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).