(4R,8aS)-7-iodo-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one

C14H13F3INO2 — CID 25192669

IUPAC(4R,8aS)-7-iodo-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one
SMILESO=C1OC[C@@H](c2ccccc2)N2CC(I)C[C@@]12C(F)(F)F
InChIInChI=1S/C14H13F3INO2/c15-14(16,17)13-6-10(18)7-19(13)11(8-21-12(13)20)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10?,11-,13-/m0/s1
InChIKeyCOHAUXUCAPKXSK-KUNJKIHDSA-N
MW411.16 g/mol
LogP3.09
Rot. Bonds1

About (4R,8aS)-7-iodo-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one

(4R,8aS)-7-iodo-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one (PubChem CID 25192669) has the molecular formula C14H13F3INO2 and a molecular weight of 411.16 g/mol. Its IUPAC name is (4R,8aS)-7-iodo-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one.

Molecular Properties

Compound Name(4R,8aS)-7-iodo-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one
PubChem CID25192669
Molecular FormulaC14H13F3INO2
Molecular Weight411.16 g/mol
Exact Mass410.99
IUPAC Name(4R,8aS)-7-iodo-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one
SMILESO=C1OC[C@@H](c2ccccc2)N2CC(I)C[C@@]12C(F)(F)F
InChIInChI=1S/C14H13F3INO2/c15-14(16,17)13-6-10(18)7-19(13)11(8-21-12(13)20)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10?,11-,13-/m0/s1
InChIKeyCOHAUXUCAPKXSK-KUNJKIHDSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.16
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,8aS)-7-iodo-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one?
The IUPAC name of (4R,8aS)-7-iodo-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one (CID 25192669) is (4R,8aS)-7-iodo-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one.
What is the SMILES notation for (4R,8aS)-7-iodo-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one?
The canonical SMILES for (4R,8aS)-7-iodo-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one is O=C1OC[C@@H](c2ccccc2)N2CC(I)C[C@@]12C(F)(F)F.
What is the InChIKey of (4R,8aS)-7-iodo-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one?
The InChIKey is COHAUXUCAPKXSK-KUNJKIHDSA-N. The full InChI is InChI=1S/C14H13F3INO2/c15-14(16,17)13-6-10(18)7-19(13)11(8-21-12(13)20)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10?,11-,13-/m0/s1.
What are the key properties of (4R,8aS)-7-iodo-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one?
(4R,8aS)-7-iodo-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one has a molecular weight of 411.16 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8aS)-7-iodo-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one is sourced from PubChem (CID 25192669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).