(5R)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

C15H17FN2O4 — CID 10968840

IUPAC(5R)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CO)CN1c1cc(F)c2c(c1)OC[C@@H]1CCCN21
InChIInChI=1S/C15H17FN2O4/c16-12-4-10(18-6-11(7-19)22-15(18)20)5-13-14(12)17-3-1-2-9(17)8-21-13/h4-5,9,11,19H,1-3,6-8H2/t9-,11+/m0/s1
InChIKeyKKVJKIJTPAZVRJ-GXSJLCMTSA-N
MW308.31 g/mol
LogP1.50
Rot. Bonds2

About (5R)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

(5R)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (PubChem CID 10968840) has the molecular formula C15H17FN2O4 and a molecular weight of 308.31 g/mol. Its IUPAC name is (5R)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
PubChem CID10968840
Molecular FormulaC15H17FN2O4
Molecular Weight308.31 g/mol
Exact Mass308.12
IUPAC Name(5R)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CO)CN1c1cc(F)c2c(c1)OC[C@@H]1CCCN21
InChIInChI=1S/C15H17FN2O4/c16-12-4-10(18-6-11(7-19)22-15(18)20)5-13-14(12)17-3-1-2-9(17)8-21-13/h4-5,9,11,19H,1-3,6-8H2/t9-,11+/m0/s1
InChIKeyKKVJKIJTPAZVRJ-GXSJLCMTSA-N
XLogP1.50
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one with MolForge

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Related Compounds

O-ethyl N-[[(5S)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 10894543
(5R)-3-[3,5-difluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 126483695
(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 126495986
(5S)-3-[3,5-difluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 10267740
3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 175116474
(5R)-3-[4-[4-(cyclopropanecarbonyl)-2-methylpiperazin-1-yl]-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 155004519
[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]boronic acid;methane
CID 145042333
(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[4-(triazol-2-yl)piperidin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 68940980
3-[3,5-difluoro-4-(methoxymethoxy)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 68637564
benzyl 4-[2,6-difluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 91599707
(5R)-3-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 10566736
(5S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 66736976

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (CID 10968840) is (5R)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is O=C1O[C@@H](CO)CN1c1cc(F)c2c(c1)OC[C@@H]1CCCN21.
What is the InChIKey of (5R)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is KKVJKIJTPAZVRJ-GXSJLCMTSA-N. The full InChI is InChI=1S/C15H17FN2O4/c16-12-4-10(18-6-11(7-19)22-15(18)20)5-13-14(12)17-3-1-2-9(17)8-21-13/h4-5,9,11,19H,1-3,6-8H2/t9-,11+/m0/s1.
What are the key properties of (5R)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
(5R)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 308.31 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 10968840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).