(3S,3aS)-3-(3-cyclopropyl-3-oxopropyl)-8-fluoro-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

C20H23FN2O4S — CID 158062413

IUPAC(3S,3aS)-3-(3-cyclopropyl-3-oxopropyl)-8-fluoro-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESO=C(CC[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12)C1CC1
InChIInChI=1S/C20H23FN2O4S/c21-13-9-15-19(10-14(13)22-5-7-28-8-6-22)26-11-16-18(27-20(25)23(15)16)4-3-17(24)12-1-2-12/h9-10,12,16,18H,1-8,11H2/t16-,18-/m0/s1
InChIKeyFKUQLHNEGZSZNY-WMZOPIPTSA-N
MW406.48 g/mol
LogP3.22
Rot. Bonds5

About (3S,3aS)-3-(3-cyclopropyl-3-oxopropyl)-8-fluoro-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one

(3S,3aS)-3-(3-cyclopropyl-3-oxopropyl)-8-fluoro-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (PubChem CID 158062413) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is (3S,3aS)-3-(3-cyclopropyl-3-oxopropyl)-8-fluoro-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.

Molecular Properties

Compound Name(3S,3aS)-3-(3-cyclopropyl-3-oxopropyl)-8-fluoro-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
PubChem CID158062413
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC Name(3S,3aS)-3-(3-cyclopropyl-3-oxopropyl)-8-fluoro-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one
SMILESO=C(CC[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12)C1CC1
InChIInChI=1S/C20H23FN2O4S/c21-13-9-15-19(10-14(13)22-5-7-28-8-6-22)26-11-16-18(27-20(25)23(15)16)4-3-17(24)12-1-2-12/h9-10,12,16,18H,1-8,11H2/t16-,18-/m0/s1
InChIKeyFKUQLHNEGZSZNY-WMZOPIPTSA-N
XLogP3.22
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-3-(3-cyclopropyl-3-oxopropyl)-8-fluoro-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The IUPAC name of (3S,3aS)-3-(3-cyclopropyl-3-oxopropyl)-8-fluoro-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one (CID 158062413) is (3S,3aS)-3-(3-cyclopropyl-3-oxopropyl)-8-fluoro-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one.
What is the SMILES notation for (3S,3aS)-3-(3-cyclopropyl-3-oxopropyl)-8-fluoro-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The canonical SMILES for (3S,3aS)-3-(3-cyclopropyl-3-oxopropyl)-8-fluoro-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is O=C(CC[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12)C1CC1.
What is the InChIKey of (3S,3aS)-3-(3-cyclopropyl-3-oxopropyl)-8-fluoro-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
The InChIKey is FKUQLHNEGZSZNY-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H23FN2O4S/c21-13-9-15-19(10-14(13)22-5-7-28-8-6-22)26-11-16-18(27-20(25)23(15)16)4-3-17(24)12-1-2-12/h9-10,12,16,18H,1-8,11H2/t16-,18-/m0/s1.
What are the key properties of (3S,3aS)-3-(3-cyclopropyl-3-oxopropyl)-8-fluoro-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one?
(3S,3aS)-3-(3-cyclopropyl-3-oxopropyl)-8-fluoro-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one has a molecular weight of 406.48 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-3-(3-cyclopropyl-3-oxopropyl)-8-fluoro-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one is sourced from PubChem (CID 158062413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).