6-[6-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2H-isoquinolin-1-one

C21H21FN4O3 — CID 154994346

IUPAC6-[6-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2H-isoquinolin-1-one
SMILESCC1(F)CCN(C(=O)c2cc3c([nH]2)N(c2ccc4c(=O)[nH]ccc4c2)CCO3)C1
InChIInChI=1S/C21H21FN4O3/c1-21(22)5-7-25(12-21)20(28)16-11-17-18(24-16)26(8-9-29-17)14-2-3-15-13(10-14)4-6-23-19(15)27/h2-4,6,10-11,24H,5,7-9,12H2,1H3,(H,23,27)
InChIKeyNITGBQZRAZDHCC-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.96
Rot. Bonds2

About 6-[6-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2H-isoquinolin-1-one

6-[6-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2H-isoquinolin-1-one (PubChem CID 154994346) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 6-[6-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[6-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2H-isoquinolin-1-one
PubChem CID154994346
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name6-[6-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2H-isoquinolin-1-one
SMILESCC1(F)CCN(C(=O)c2cc3c([nH]2)N(c2ccc4c(=O)[nH]ccc4c2)CCO3)C1
InChIInChI=1S/C21H21FN4O3/c1-21(22)5-7-25(12-21)20(28)16-11-17-18(24-16)26(8-9-29-17)14-2-3-15-13(10-14)4-6-23-19(15)27/h2-4,6,10-11,24H,5,7-9,12H2,1H3,(H,23,27)
InChIKeyNITGBQZRAZDHCC-UHFFFAOYSA-N
XLogP2.96
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[6-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2H-isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2H-isoquinolin-1-one?
The IUPAC name of 6-[6-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2H-isoquinolin-1-one (CID 154994346) is 6-[6-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[6-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2H-isoquinolin-1-one?
The canonical SMILES for 6-[6-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2H-isoquinolin-1-one is CC1(F)CCN(C(=O)c2cc3c([nH]2)N(c2ccc4c(=O)[nH]ccc4c2)CCO3)C1.
What is the InChIKey of 6-[6-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2H-isoquinolin-1-one?
The InChIKey is NITGBQZRAZDHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-21(22)5-7-25(12-21)20(28)16-11-17-18(24-16)26(8-9-29-17)14-2-3-15-13(10-14)4-6-23-19(15)27/h2-4,6,10-11,24H,5,7-9,12H2,1H3,(H,23,27).
What are the key properties of 6-[6-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2H-isoquinolin-1-one?
6-[6-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2H-isoquinolin-1-one has a molecular weight of 396.42 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 154994346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).