(3E)-11-(3-fluorophenyl)-11-hydroxy-11a-methyl-8,9-dihydro-[1,4]oxazino[4,3-b][1,4,2]dioxazocine-2,5-dione

C15H14FNO6 — CID 140780838

IUPAC(3E)-11-(3-fluorophenyl)-11-hydroxy-11a-methyl-8,9-dihydro-[1,4]oxazino[4,3-b][1,4,2]dioxazocine-2,5-dione
SMILESCC12OC(=O)/C=C\C(=O)ON1CCOC2(O)c1cccc(F)c1
InChIInChI=1S/C15H14FNO6/c1-14-15(20,10-3-2-4-11(16)9-10)21-8-7-17(14)23-13(19)6-5-12(18)22-14/h2-6,9,20H,7-8H2,1H3/b6-5-
InChIKeyDHFBTLQVUGBTJH-WAYWQWQTSA-N
MW323.28 g/mol
LogP0.59
Rot. Bonds1

About (3E)-11-(3-fluorophenyl)-11-hydroxy-11a-methyl-8,9-dihydro-[1,4]oxazino[4,3-b][1,4,2]dioxazocine-2,5-dione

(3E)-11-(3-fluorophenyl)-11-hydroxy-11a-methyl-8,9-dihydro-[1,4]oxazino[4,3-b][1,4,2]dioxazocine-2,5-dione (PubChem CID 140780838) has the molecular formula C15H14FNO6 and a molecular weight of 323.28 g/mol. Its IUPAC name is (3E)-11-(3-fluorophenyl)-11-hydroxy-11a-methyl-8,9-dihydro-[1,4]oxazino[4,3-b][1,4,2]dioxazocine-2,5-dione.

Molecular Properties

Compound Name(3E)-11-(3-fluorophenyl)-11-hydroxy-11a-methyl-8,9-dihydro-[1,4]oxazino[4,3-b][1,4,2]dioxazocine-2,5-dione
PubChem CID140780838
Molecular FormulaC15H14FNO6
Molecular Weight323.28 g/mol
Exact Mass323.08
IUPAC Name(3E)-11-(3-fluorophenyl)-11-hydroxy-11a-methyl-8,9-dihydro-[1,4]oxazino[4,3-b][1,4,2]dioxazocine-2,5-dione
SMILESCC12OC(=O)/C=C\C(=O)ON1CCOC2(O)c1cccc(F)c1
InChIInChI=1S/C15H14FNO6/c1-14-15(20,10-3-2-4-11(16)9-10)21-8-7-17(14)23-13(19)6-5-12(18)22-14/h2-6,9,20H,7-8H2,1H3/b6-5-
InChIKeyDHFBTLQVUGBTJH-WAYWQWQTSA-N
XLogP0.59
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3E)-11-(3-fluorophenyl)-11-hydroxy-11a-methyl-8,9-dihydro-[1,4]oxazino[4,3-b][1,4,2]dioxazocine-2,5-dione?
The IUPAC name of (3E)-11-(3-fluorophenyl)-11-hydroxy-11a-methyl-8,9-dihydro-[1,4]oxazino[4,3-b][1,4,2]dioxazocine-2,5-dione (CID 140780838) is (3E)-11-(3-fluorophenyl)-11-hydroxy-11a-methyl-8,9-dihydro-[1,4]oxazino[4,3-b][1,4,2]dioxazocine-2,5-dione.
What is the SMILES notation for (3E)-11-(3-fluorophenyl)-11-hydroxy-11a-methyl-8,9-dihydro-[1,4]oxazino[4,3-b][1,4,2]dioxazocine-2,5-dione?
The canonical SMILES for (3E)-11-(3-fluorophenyl)-11-hydroxy-11a-methyl-8,9-dihydro-[1,4]oxazino[4,3-b][1,4,2]dioxazocine-2,5-dione is CC12OC(=O)/C=C\C(=O)ON1CCOC2(O)c1cccc(F)c1.
What is the InChIKey of (3E)-11-(3-fluorophenyl)-11-hydroxy-11a-methyl-8,9-dihydro-[1,4]oxazino[4,3-b][1,4,2]dioxazocine-2,5-dione?
The InChIKey is DHFBTLQVUGBTJH-WAYWQWQTSA-N. The full InChI is InChI=1S/C15H14FNO6/c1-14-15(20,10-3-2-4-11(16)9-10)21-8-7-17(14)23-13(19)6-5-12(18)22-14/h2-6,9,20H,7-8H2,1H3/b6-5-.
What are the key properties of (3E)-11-(3-fluorophenyl)-11-hydroxy-11a-methyl-8,9-dihydro-[1,4]oxazino[4,3-b][1,4,2]dioxazocine-2,5-dione?
(3E)-11-(3-fluorophenyl)-11-hydroxy-11a-methyl-8,9-dihydro-[1,4]oxazino[4,3-b][1,4,2]dioxazocine-2,5-dione has a molecular weight of 323.28 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-11-(3-fluorophenyl)-11-hydroxy-11a-methyl-8,9-dihydro-[1,4]oxazino[4,3-b][1,4,2]dioxazocine-2,5-dione is sourced from PubChem (CID 140780838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).