1-[(3R,5R,9R)-3-(3-fluorophenyl)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(furan-2-yl)propan-1-one

C20H22FNO4 — CID 155996721

IUPAC1-[(3R,5R,9R)-3-(3-fluorophenyl)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(furan-2-yl)propan-1-one
SMILESO=C(CCc1ccco1)N1C[C@@H](O)[C@@]2(C[C@H](c3cccc(F)c3)CO2)C1
InChIInChI=1S/C20H22FNO4/c21-16-4-1-3-14(9-16)15-10-20(26-12-15)13-22(11-18(20)23)19(24)7-6-17-5-2-8-25-17/h1-5,8-9,15,18,23H,6-7,10-13H2/t15-,18+,20+/m0/s1
InChIKeyVVLKJXSSNRRIQQ-QKYXUNIQSA-N
MW359.40 g/mol
LogP2.50
Rot. Bonds4

About 1-[(3R,5R,9R)-3-(3-fluorophenyl)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(furan-2-yl)propan-1-one

1-[(3R,5R,9R)-3-(3-fluorophenyl)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(furan-2-yl)propan-1-one (PubChem CID 155996721) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is 1-[(3R,5R,9R)-3-(3-fluorophenyl)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(furan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,5R,9R)-3-(3-fluorophenyl)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(furan-2-yl)propan-1-one
PubChem CID155996721
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Name1-[(3R,5R,9R)-3-(3-fluorophenyl)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(furan-2-yl)propan-1-one
SMILESO=C(CCc1ccco1)N1C[C@@H](O)[C@@]2(C[C@H](c3cccc(F)c3)CO2)C1
InChIInChI=1S/C20H22FNO4/c21-16-4-1-3-14(9-16)15-10-20(26-12-15)13-22(11-18(20)23)19(24)7-6-17-5-2-8-25-17/h1-5,8-9,15,18,23H,6-7,10-13H2/t15-,18+,20+/m0/s1
InChIKeyVVLKJXSSNRRIQQ-QKYXUNIQSA-N
XLogP2.50
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,5R,9R)-3-(3-fluorophenyl)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(furan-2-yl)propan-1-one with MolForge

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Related Compounds

3-(4-fluorophenyl)-3-(furan-2-yl)-N,N-dipropylpropanamide
CID 661862
N,N-diethyl-3-(4-fluorophenyl)-3-(furan-2-yl)propanamide
CID 2946691
1-[3-(4-Fluorophenyl)-3-(furan-2-yl)propyl]pyrrolidine-2,5-dione
CID 2940104
3-(4-Fluorophenyl)-3-(furan-2-yl)-1-(pyrrolidin-1-yl)propan-1-one
CID 660949
3-(4-Fluorophenyl)-3-(furan-2-yl)-1-morpholin-4-ylpropan-1-one
CID 2946325
(4R,5R)-5-((R)-Furan-2-yl-hydroxy-methyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397884
(2S)-3-(furan-2-yl)-2-(2-methylphenyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanamide
CID 118710043
(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)-N,N-dipropylpropanamide
CID 930149
(3R,4S)-4-(4-fluorophenyl)-1-[3-(furan-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 16668445
3-(4-Fluorophenyl)-1-[2-[2-(furan-2-yl)-2-hydroxyethyl]pyrrolidin-1-yl]propan-1-one
CID 71920064
1-(2,3-dihydroxypropyl)-3-[3-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-hydroxy-2H-pyrrol-5-one
CID 22937833
1-(2,3-Dihydroxypropyl)-4-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]pyrrolidine-2,3-dione
CID 90721936

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R,9R)-3-(3-fluorophenyl)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(furan-2-yl)propan-1-one?
The IUPAC name of 1-[(3R,5R,9R)-3-(3-fluorophenyl)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(furan-2-yl)propan-1-one (CID 155996721) is 1-[(3R,5R,9R)-3-(3-fluorophenyl)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(furan-2-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,5R,9R)-3-(3-fluorophenyl)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(furan-2-yl)propan-1-one?
The canonical SMILES for 1-[(3R,5R,9R)-3-(3-fluorophenyl)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(furan-2-yl)propan-1-one is O=C(CCc1ccco1)N1C[C@@H](O)[C@@]2(C[C@H](c3cccc(F)c3)CO2)C1.
What is the InChIKey of 1-[(3R,5R,9R)-3-(3-fluorophenyl)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(furan-2-yl)propan-1-one?
The InChIKey is VVLKJXSSNRRIQQ-QKYXUNIQSA-N. The full InChI is InChI=1S/C20H22FNO4/c21-16-4-1-3-14(9-16)15-10-20(26-12-15)13-22(11-18(20)23)19(24)7-6-17-5-2-8-25-17/h1-5,8-9,15,18,23H,6-7,10-13H2/t15-,18+,20+/m0/s1.
What are the key properties of 1-[(3R,5R,9R)-3-(3-fluorophenyl)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(furan-2-yl)propan-1-one?
1-[(3R,5R,9R)-3-(3-fluorophenyl)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(furan-2-yl)propan-1-one has a molecular weight of 359.40 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R,9R)-3-(3-fluorophenyl)-9-hydroxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-(furan-2-yl)propan-1-one is sourced from PubChem (CID 155996721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).