(5R)-N-(1-fluoro-2,5-dioxohexan-3-yl)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carboxamide

C22H24FN3O4 — CID 58412558

IUPAC(5R)-N-(1-fluoro-2,5-dioxohexan-3-yl)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carboxamide
SMILESCC(=O)CC(NC(=O)[C@]1(C(C)C)CC(c2nccc3ccccc23)=NO1)C(=O)CF
InChIInChI=1S/C22H24FN3O4/c1-13(2)22(21(29)25-17(10-14(3)27)19(28)12-23)11-18(26-30-22)20-16-7-5-4-6-15(16)8-9-24-20/h4-9,13,17H,10-12H2,1-3H3,(H,25,29)/t17?,22-/m1/s1
InChIKeyMMWHNBQXJMPDSU-IVAFLUGOSA-N
MW413.45 g/mol
LogP2.76
Rot. Bonds8

About (5R)-N-(1-fluoro-2,5-dioxohexan-3-yl)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carboxamide

(5R)-N-(1-fluoro-2,5-dioxohexan-3-yl)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carboxamide (PubChem CID 58412558) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is (5R)-N-(1-fluoro-2,5-dioxohexan-3-yl)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5R)-N-(1-fluoro-2,5-dioxohexan-3-yl)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carboxamide
PubChem CID58412558
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name(5R)-N-(1-fluoro-2,5-dioxohexan-3-yl)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carboxamide
SMILESCC(=O)CC(NC(=O)[C@]1(C(C)C)CC(c2nccc3ccccc23)=NO1)C(=O)CF
InChIInChI=1S/C22H24FN3O4/c1-13(2)22(21(29)25-17(10-14(3)27)19(28)12-23)11-18(26-30-22)20-16-7-5-4-6-15(16)8-9-24-20/h4-9,13,17H,10-12H2,1-3H3,(H,25,29)/t17?,22-/m1/s1
InChIKeyMMWHNBQXJMPDSU-IVAFLUGOSA-N
XLogP2.76
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-(1-fluoro-2,5-dioxohexan-3-yl)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carboxamide?
The IUPAC name of (5R)-N-(1-fluoro-2,5-dioxohexan-3-yl)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carboxamide (CID 58412558) is (5R)-N-(1-fluoro-2,5-dioxohexan-3-yl)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5R)-N-(1-fluoro-2,5-dioxohexan-3-yl)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5R)-N-(1-fluoro-2,5-dioxohexan-3-yl)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carboxamide is CC(=O)CC(NC(=O)[C@]1(C(C)C)CC(c2nccc3ccccc23)=NO1)C(=O)CF.
What is the InChIKey of (5R)-N-(1-fluoro-2,5-dioxohexan-3-yl)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carboxamide?
The InChIKey is MMWHNBQXJMPDSU-IVAFLUGOSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-13(2)22(21(29)25-17(10-14(3)27)19(28)12-23)11-18(26-30-22)20-16-7-5-4-6-15(16)8-9-24-20/h4-9,13,17H,10-12H2,1-3H3,(H,25,29)/t17?,22-/m1/s1.
What are the key properties of (5R)-N-(1-fluoro-2,5-dioxohexan-3-yl)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carboxamide?
(5R)-N-(1-fluoro-2,5-dioxohexan-3-yl)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-(1-fluoro-2,5-dioxohexan-3-yl)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 58412558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).