3-benzyl-7-[4-(3-fluorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

C25H27FN2O4 — CID 110148617

IUPAC3-benzyl-7-[4-(3-fluorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESO=C1OC2(CCN(C(=O)C3(c4cccc(F)c4)CCOCC3)C2)CN1Cc1ccccc1
InChIInChI=1S/C25H27FN2O4/c26-21-8-4-7-20(15-21)25(10-13-31-14-11-25)22(29)27-12-9-24(17-27)18-28(23(30)32-24)16-19-5-2-1-3-6-19/h1-8,15H,9-14,16-18H2
InChIKeyQKONXMQXYIRTGA-UHFFFAOYSA-N
MW438.50 g/mol
LogP3.50
Rot. Bonds4

About 3-benzyl-7-[4-(3-fluorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

3-benzyl-7-[4-(3-fluorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (PubChem CID 110148617) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is 3-benzyl-7-[4-(3-fluorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name3-benzyl-7-[4-(3-fluorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
PubChem CID110148617
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name3-benzyl-7-[4-(3-fluorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESO=C1OC2(CCN(C(=O)C3(c4cccc(F)c4)CCOCC3)C2)CN1Cc1ccccc1
InChIInChI=1S/C25H27FN2O4/c26-21-8-4-7-20(15-21)25(10-13-31-14-11-25)22(29)27-12-9-24(17-27)18-28(23(30)32-24)16-19-5-2-1-3-6-19/h1-8,15H,9-14,16-18H2
InChIKeyQKONXMQXYIRTGA-UHFFFAOYSA-N
XLogP3.50
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-7-[4-(4-chlorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 110148619
(5S)-7-[1-(3-fluorophenyl)cyclopentanecarbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125016171
[4-(3-fluorophenyl)oxan-4-yl]-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97077235
(5S)-7-(4-benzyloxane-4-carbonyl)-3-(2-phenylethyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125008158
(5R)-3-benzyl-7-(2,2-diphenylacetyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125003734
[4-(3-fluorophenyl)oxan-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 76870125
(5R)-3-[(4-fluorophenyl)methyl]-7-(2-phenylbenzoyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 129459136
[1-(3-fluorophenyl)cyclopentyl]-morpholin-4-ylmethanone
CID 112762933
3-(3-fluorophenyl)-9-(1-phenylcyclopentanecarbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 155986489
(5S)-7-[4-(4-methoxyphenyl)oxane-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 124979077
(5R)-7-[4-(4-methoxyphenyl)oxane-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 124979078
7-[4-(4-methoxyphenyl)oxane-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 110149486

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-[4-(3-fluorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The IUPAC name of 3-benzyl-7-[4-(3-fluorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (CID 110148617) is 3-benzyl-7-[4-(3-fluorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.
What is the SMILES notation for 3-benzyl-7-[4-(3-fluorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The canonical SMILES for 3-benzyl-7-[4-(3-fluorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is O=C1OC2(CCN(C(=O)C3(c4cccc(F)c4)CCOCC3)C2)CN1Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-[4-(3-fluorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The InChIKey is QKONXMQXYIRTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4/c26-21-8-4-7-20(15-21)25(10-13-31-14-11-25)22(29)27-12-9-24(17-27)18-28(23(30)32-24)16-19-5-2-1-3-6-19/h1-8,15H,9-14,16-18H2.
What are the key properties of 3-benzyl-7-[4-(3-fluorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
3-benzyl-7-[4-(3-fluorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one has a molecular weight of 438.50 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-[4-(3-fluorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 110148617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).