1-[(4aR,6R,7aS)-2-[3-(2-fluorophenyl)propoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione

C19H20F2NO7P — CID 158920573

IUPAC1-[(4aR,6R,7aS)-2-[3-(2-fluorophenyl)propoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione
SMILESO=C1CC(=O)N([C@H]2C[C@@H]3OP(=O)(OCCCc4ccccc4F)OC[C@H]3O2)C=C1F
InChIInChI=1S/C19H20F2NO7P/c20-13-6-2-1-4-12(13)5-3-7-26-30(25)27-11-17-16(29-30)9-19(28-17)22-10-14(21)15(23)8-18(22)24/h1-2,4,6,10,16-17,19H,3,5,7-9,11H2/t16-,17+,19+,30?/m0/s1
InChIKeyJHTZIOWOIQRDSX-UABYUBKUSA-N
MW443.34 g/mol
LogP3.03
Rot. Bonds6

About 1-[(4aR,6R,7aS)-2-[3-(2-fluorophenyl)propoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione

1-[(4aR,6R,7aS)-2-[3-(2-fluorophenyl)propoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione (PubChem CID 158920573) has the molecular formula C19H20F2NO7P and a molecular weight of 443.34 g/mol. Its IUPAC name is 1-[(4aR,6R,7aS)-2-[3-(2-fluorophenyl)propoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione.

Molecular Properties

Compound Name1-[(4aR,6R,7aS)-2-[3-(2-fluorophenyl)propoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione
PubChem CID158920573
Molecular FormulaC19H20F2NO7P
Molecular Weight443.34 g/mol
Exact Mass443.09
IUPAC Name1-[(4aR,6R,7aS)-2-[3-(2-fluorophenyl)propoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione
SMILESO=C1CC(=O)N([C@H]2C[C@@H]3OP(=O)(OCCCc4ccccc4F)OC[C@H]3O2)C=C1F
InChIInChI=1S/C19H20F2NO7P/c20-13-6-2-1-4-12(13)5-3-7-26-30(25)27-11-17-16(29-30)9-19(28-17)22-10-14(21)15(23)8-18(22)24/h1-2,4,6,10,16-17,19H,3,5,7-9,11H2/t16-,17+,19+,30?/m0/s1
InChIKeyJHTZIOWOIQRDSX-UABYUBKUSA-N
XLogP3.03
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[(4aR,6R,7aS)-2-(naphthalen-1-ylmethoxy)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione
CID 158636356
1-[(4aR,6R,7aS)-2-[(3-fluorophenyl)methoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyrimidine-2,4-dione
CID 139331287
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CID 157117773
1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyridine-2,4-dione
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1-[(4aR,6R,7R,7aR)-2-[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy]-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7aS)-2-[3-(2-fluorophenyl)propoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione?
The IUPAC name of 1-[(4aR,6R,7aS)-2-[3-(2-fluorophenyl)propoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione (CID 158920573) is 1-[(4aR,6R,7aS)-2-[3-(2-fluorophenyl)propoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione.
What is the SMILES notation for 1-[(4aR,6R,7aS)-2-[3-(2-fluorophenyl)propoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione?
The canonical SMILES for 1-[(4aR,6R,7aS)-2-[3-(2-fluorophenyl)propoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione is O=C1CC(=O)N([C@H]2C[C@@H]3OP(=O)(OCCCc4ccccc4F)OC[C@H]3O2)C=C1F.
What is the InChIKey of 1-[(4aR,6R,7aS)-2-[3-(2-fluorophenyl)propoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione?
The InChIKey is JHTZIOWOIQRDSX-UABYUBKUSA-N. The full InChI is InChI=1S/C19H20F2NO7P/c20-13-6-2-1-4-12(13)5-3-7-26-30(25)27-11-17-16(29-30)9-19(28-17)22-10-14(21)15(23)8-18(22)24/h1-2,4,6,10,16-17,19H,3,5,7-9,11H2/t16-,17+,19+,30?/m0/s1.
What are the key properties of 1-[(4aR,6R,7aS)-2-[3-(2-fluorophenyl)propoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione?
1-[(4aR,6R,7aS)-2-[3-(2-fluorophenyl)propoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione has a molecular weight of 443.34 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,7aS)-2-[3-(2-fluorophenyl)propoxy]-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-fluoropyridine-2,4-dione is sourced from PubChem (CID 158920573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).