(5S)-9-(4-benzyloxane-4-carbonyl)-3-(3-fluorophenyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C27H31FN2O4 — CID 124997373

IUPAC(5S)-9-(4-benzyloxane-4-carbonyl)-3-(3-fluorophenyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESO=C1O[C@]2(CCCN(C(=O)C3(Cc4ccccc4)CCOCC3)CC2)CN1c1cccc(F)c1
InChIInChI=1S/C27H31FN2O4/c28-22-8-4-9-23(18-22)30-20-27(34-25(30)32)10-5-14-29(15-11-27)24(31)26(12-16-33-17-13-26)19-21-6-2-1-3-7-21/h1-4,6-9,18H,5,10-17,19-20H2/t27-/m0/s1
InChIKeyQZRPLGIYVKYMFM-MHZLTWQESA-N
MW466.55 g/mol
LogP4.57
Rot. Bonds4

About (5S)-9-(4-benzyloxane-4-carbonyl)-3-(3-fluorophenyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

(5S)-9-(4-benzyloxane-4-carbonyl)-3-(3-fluorophenyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 124997373) has the molecular formula C27H31FN2O4 and a molecular weight of 466.55 g/mol. Its IUPAC name is (5S)-9-(4-benzyloxane-4-carbonyl)-3-(3-fluorophenyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name(5S)-9-(4-benzyloxane-4-carbonyl)-3-(3-fluorophenyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID124997373
Molecular FormulaC27H31FN2O4
Molecular Weight466.55 g/mol
Exact Mass466.23
IUPAC Name(5S)-9-(4-benzyloxane-4-carbonyl)-3-(3-fluorophenyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESO=C1O[C@]2(CCCN(C(=O)C3(Cc4ccccc4)CCOCC3)CC2)CN1c1cccc(F)c1
InChIInChI=1S/C27H31FN2O4/c28-22-8-4-9-23(18-22)30-20-27(34-25(30)32)10-5-14-29(15-11-27)24(31)26(12-16-33-17-13-26)19-21-6-2-1-3-7-21/h1-4,6-9,18H,5,10-17,19-20H2/t27-/m0/s1
InChIKeyQZRPLGIYVKYMFM-MHZLTWQESA-N
XLogP4.57
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-fluorophenyl)-9-(1-phenylcyclopentanecarbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 155986489
(5R)-7-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 129459763
3-(3-fluorophenyl)-9-(2-morpholin-4-ylpyridine-4-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 110151941
(5S)-7-(4-benzyloxane-4-carbonyl)-3-(2-phenylethyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125008158
3-(3-fluorophenyl)-9-[2-(pyrazol-1-ylmethyl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 132772757
(5S)-7-[1-(3-fluorophenyl)cyclopentanecarbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125016171
(5S)-9-(4-benzyloxane-4-carbonyl)-5-(3-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one
CID 129457761
3-benzyl-7-[4-(3-fluorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 110148617
9-(2,2-diphenylacetyl)-3-phenyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 132772541
3-(3-fluorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 56773862
(5S)-7-[2-[(3-fluorophenyl)methyl]pyridine-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125018428
10-[1-(3-fluorophenyl)cyclopentanecarbonyl]-4-phenyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 132772818

Frequently Asked Questions

What is the IUPAC name of (5S)-9-(4-benzyloxane-4-carbonyl)-3-(3-fluorophenyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of (5S)-9-(4-benzyloxane-4-carbonyl)-3-(3-fluorophenyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 124997373) is (5S)-9-(4-benzyloxane-4-carbonyl)-3-(3-fluorophenyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for (5S)-9-(4-benzyloxane-4-carbonyl)-3-(3-fluorophenyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for (5S)-9-(4-benzyloxane-4-carbonyl)-3-(3-fluorophenyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is O=C1O[C@]2(CCCN(C(=O)C3(Cc4ccccc4)CCOCC3)CC2)CN1c1cccc(F)c1.
What is the InChIKey of (5S)-9-(4-benzyloxane-4-carbonyl)-3-(3-fluorophenyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is QZRPLGIYVKYMFM-MHZLTWQESA-N. The full InChI is InChI=1S/C27H31FN2O4/c28-22-8-4-9-23(18-22)30-20-27(34-25(30)32)10-5-14-29(15-11-27)24(31)26(12-16-33-17-13-26)19-21-6-2-1-3-7-21/h1-4,6-9,18H,5,10-17,19-20H2/t27-/m0/s1.
What are the key properties of (5S)-9-(4-benzyloxane-4-carbonyl)-3-(3-fluorophenyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
(5S)-9-(4-benzyloxane-4-carbonyl)-3-(3-fluorophenyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 466.55 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-(4-benzyloxane-4-carbonyl)-3-(3-fluorophenyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 124997373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).