7-[(4R)-4-[(3R)-4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid

C21H26BrF2NO5 — CID 68991970

IUPAC7-[(4R)-4-[(3R)-4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)OCC[C@@H]1C=C[C@@H](O)C(F)(F)c1cccc(Br)c1
InChIInChI=1S/C21H26BrF2NO5/c22-16-7-5-6-15(14-16)21(23,24)18(26)10-9-17-11-13-30-20(29)25(17)12-4-2-1-3-8-19(27)28/h5-7,9-10,14,17-18,26H,1-4,8,11-13H2,(H,27,28)/t17-,18+/m0/s1
InChIKeyWHAVJBLZUOIMBQ-ZWKOTPCHSA-N
MW490.34 g/mol
LogP4.70
Rot. Bonds11

About 7-[(4R)-4-[(3R)-4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid

7-[(4R)-4-[(3R)-4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid (PubChem CID 68991970) has the molecular formula C21H26BrF2NO5 and a molecular weight of 490.34 g/mol. Its IUPAC name is 7-[(4R)-4-[(3R)-4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(4R)-4-[(3R)-4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid
PubChem CID68991970
Molecular FormulaC21H26BrF2NO5
Molecular Weight490.34 g/mol
Exact Mass489.10
IUPAC Name7-[(4R)-4-[(3R)-4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)OCC[C@@H]1C=C[C@@H](O)C(F)(F)c1cccc(Br)c1
InChIInChI=1S/C21H26BrF2NO5/c22-16-7-5-6-15(14-16)21(23,24)18(26)10-9-17-11-13-30-20(29)25(17)12-4-2-1-3-8-19(27)28/h5-7,9-10,14,17-18,26H,1-4,8,11-13H2,(H,27,28)/t17-,18+/m0/s1
InChIKeyWHAVJBLZUOIMBQ-ZWKOTPCHSA-N
XLogP4.70
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.34
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4R)-4-[(3R)-4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid?
The IUPAC name of 7-[(4R)-4-[(3R)-4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid (CID 68991970) is 7-[(4R)-4-[(3R)-4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid.
What is the SMILES notation for 7-[(4R)-4-[(3R)-4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid?
The canonical SMILES for 7-[(4R)-4-[(3R)-4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)OCC[C@@H]1C=C[C@@H](O)C(F)(F)c1cccc(Br)c1.
What is the InChIKey of 7-[(4R)-4-[(3R)-4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid?
The InChIKey is WHAVJBLZUOIMBQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H26BrF2NO5/c22-16-7-5-6-15(14-16)21(23,24)18(26)10-9-17-11-13-30-20(29)25(17)12-4-2-1-3-8-19(27)28/h5-7,9-10,14,17-18,26H,1-4,8,11-13H2,(H,27,28)/t17-,18+/m0/s1.
What are the key properties of 7-[(4R)-4-[(3R)-4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid?
7-[(4R)-4-[(3R)-4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid has a molecular weight of 490.34 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4R)-4-[(3R)-4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]heptanoic acid is sourced from PubChem (CID 68991970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).