(4aS)-4a-(2-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazin-1-one

C20H18FNO3 — CID 122206876

IUPAC(4aS)-4a-(2-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazin-1-one
SMILESCOc1ccc(C2=C[C@]3(c4ccccc4F)CCCN3C(=O)O2)cc1
InChIInChI=1S/C20H18FNO3/c1-24-15-9-7-14(8-10-15)18-13-20(16-5-2-3-6-17(16)21)11-4-12-22(20)19(23)25-18/h2-3,5-10,13H,4,11-12H2,1H3/t20-/m0/s1
InChIKeyIGPCJBVDAYRXCN-FQEVSTJZSA-N
MW339.37 g/mol
LogP4.32
Rot. Bonds3

About (4aS)-4a-(2-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazin-1-one

(4aS)-4a-(2-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazin-1-one (PubChem CID 122206876) has the molecular formula C20H18FNO3 and a molecular weight of 339.37 g/mol. Its IUPAC name is (4aS)-4a-(2-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazin-1-one.

Molecular Properties

Compound Name(4aS)-4a-(2-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazin-1-one
PubChem CID122206876
Molecular FormulaC20H18FNO3
Molecular Weight339.37 g/mol
Exact Mass339.13
IUPAC Name(4aS)-4a-(2-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazin-1-one
SMILESCOc1ccc(C2=C[C@]3(c4ccccc4F)CCCN3C(=O)O2)cc1
InChIInChI=1S/C20H18FNO3/c1-24-15-9-7-14(8-10-15)18-13-20(16-5-2-3-6-17(16)21)11-4-12-22(20)19(23)25-18/h2-3,5-10,13H,4,11-12H2,1H3/t20-/m0/s1
InChIKeyIGPCJBVDAYRXCN-FQEVSTJZSA-N
XLogP4.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4aS)-4a-(2-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazin-1-one?
The IUPAC name of (4aS)-4a-(2-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazin-1-one (CID 122206876) is (4aS)-4a-(2-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazin-1-one.
What is the SMILES notation for (4aS)-4a-(2-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazin-1-one?
The canonical SMILES for (4aS)-4a-(2-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazin-1-one is COc1ccc(C2=C[C@]3(c4ccccc4F)CCCN3C(=O)O2)cc1.
What is the InChIKey of (4aS)-4a-(2-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazin-1-one?
The InChIKey is IGPCJBVDAYRXCN-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H18FNO3/c1-24-15-9-7-14(8-10-15)18-13-20(16-5-2-3-6-17(16)21)11-4-12-22(20)19(23)25-18/h2-3,5-10,13H,4,11-12H2,1H3/t20-/m0/s1.
What are the key properties of (4aS)-4a-(2-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazin-1-one?
(4aS)-4a-(2-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazin-1-one has a molecular weight of 339.37 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4a-(2-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-c][1,3]oxazin-1-one is sourced from PubChem (CID 122206876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).