2-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-8-fluoro-1H-quinolin-4-one

C18H21FN2O3 — CID 172897275

IUPAC2-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-8-fluoro-1H-quinolin-4-one
SMILESO=c1cc(CN2CCO[C@H]3C[C@H](CO)C[C@@H]32)[nH]c2c(F)cccc12
InChIInChI=1S/C18H21FN2O3/c19-14-3-1-2-13-16(23)8-12(20-18(13)14)9-21-4-5-24-17-7-11(10-22)6-15(17)21/h1-3,8,11,15,17,22H,4-7,9-10H2,(H,20,23)/t11-,15+,17+/m1/s1
InChIKeyFRKMVTMJPZMYAW-PJQXDXOGSA-N
MW332.38 g/mol
LogP1.64
Rot. Bonds3

About 2-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-8-fluoro-1H-quinolin-4-one

2-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-8-fluoro-1H-quinolin-4-one (PubChem CID 172897275) has the molecular formula C18H21FN2O3 and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-8-fluoro-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-8-fluoro-1H-quinolin-4-one
PubChem CID172897275
Molecular FormulaC18H21FN2O3
Molecular Weight332.38 g/mol
Exact Mass332.15
IUPAC Name2-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-8-fluoro-1H-quinolin-4-one
SMILESO=c1cc(CN2CCO[C@H]3C[C@H](CO)C[C@@H]32)[nH]c2c(F)cccc12
InChIInChI=1S/C18H21FN2O3/c19-14-3-1-2-13-16(23)8-12(20-18(13)14)9-21-4-5-24-17-7-11(10-22)6-15(17)21/h1-3,8,11,15,17,22H,4-7,9-10H2,(H,20,23)/t11-,15+,17+/m1/s1
InChIKeyFRKMVTMJPZMYAW-PJQXDXOGSA-N
XLogP1.64
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-8-fluoro-1H-quinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-8-fluoro-1H-quinolin-4-one?
The IUPAC name of 2-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-8-fluoro-1H-quinolin-4-one (CID 172897275) is 2-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-8-fluoro-1H-quinolin-4-one.
What is the SMILES notation for 2-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-8-fluoro-1H-quinolin-4-one?
The canonical SMILES for 2-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-8-fluoro-1H-quinolin-4-one is O=c1cc(CN2CCO[C@H]3C[C@H](CO)C[C@@H]32)[nH]c2c(F)cccc12.
What is the InChIKey of 2-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-8-fluoro-1H-quinolin-4-one?
The InChIKey is FRKMVTMJPZMYAW-PJQXDXOGSA-N. The full InChI is InChI=1S/C18H21FN2O3/c19-14-3-1-2-13-16(23)8-12(20-18(13)14)9-21-4-5-24-17-7-11(10-22)6-15(17)21/h1-3,8,11,15,17,22H,4-7,9-10H2,(H,20,23)/t11-,15+,17+/m1/s1.
What are the key properties of 2-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-8-fluoro-1H-quinolin-4-one?
2-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-8-fluoro-1H-quinolin-4-one has a molecular weight of 332.38 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]-8-fluoro-1H-quinolin-4-one is sourced from PubChem (CID 172897275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).