(5S)-7-(4-benzyloxane-4-carbonyl)-3-(2-phenylethyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

C27H32N2O4 — CID 125008158

IUPAC(5S)-7-(4-benzyloxane-4-carbonyl)-3-(2-phenylethyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESO=C1O[C@]2(CCN(C(=O)C3(Cc4ccccc4)CCOCC3)C2)CN1CCc1ccccc1
InChIInChI=1S/C27H32N2O4/c30-24(26(13-17-32-18-14-26)19-23-9-5-2-6-10-23)28-16-12-27(20-28)21-29(25(31)33-27)15-11-22-7-3-1-4-8-22/h1-10H,11-21H2/t27-/m0/s1
InChIKeyUTBMSLPFZZPINQ-MHZLTWQESA-N
MW448.56 g/mol
LogP3.69
Rot. Bonds6

About (5S)-7-(4-benzyloxane-4-carbonyl)-3-(2-phenylethyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

(5S)-7-(4-benzyloxane-4-carbonyl)-3-(2-phenylethyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (PubChem CID 125008158) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is (5S)-7-(4-benzyloxane-4-carbonyl)-3-(2-phenylethyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(5S)-7-(4-benzyloxane-4-carbonyl)-3-(2-phenylethyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
PubChem CID125008158
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name(5S)-7-(4-benzyloxane-4-carbonyl)-3-(2-phenylethyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESO=C1O[C@]2(CCN(C(=O)C3(Cc4ccccc4)CCOCC3)C2)CN1CCc1ccccc1
InChIInChI=1S/C27H32N2O4/c30-24(26(13-17-32-18-14-26)19-23-9-5-2-6-10-23)28-16-12-27(20-28)21-29(25(31)33-27)15-11-22-7-3-1-4-8-22/h1-10H,11-21H2/t27-/m0/s1
InChIKeyUTBMSLPFZZPINQ-MHZLTWQESA-N
XLogP3.69
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-[1-(methoxymethyl)cyclobutanecarbonyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70705402
8-(2-hydroxybenzoyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70717698
3-benzyl-7-[4-(4-chlorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 110148619
(5R)-7-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 129459763
(5S)-9-(4-benzyloxane-4-carbonyl)-3-(3-fluorophenyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 124997373
3-benzyl-7-[4-(3-fluorophenyl)oxane-4-carbonyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 110148617
3-[2-oxo-2-[2-oxo-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]ethyl]imidazolidine-2,4-dione
CID 70746629
3-(2-phenylethyl)-8-[(2S)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70730575
8-(6-aminopyridine-3-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70726064
8-(6-methylpyridine-3-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70729484
(5S)-3-(2-phenylethyl)-7-(6-pyrazol-1-ylpyridine-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125004380
8-(5-methyl-1H-imidazole-4-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70709591

Frequently Asked Questions

What is the IUPAC name of (5S)-7-(4-benzyloxane-4-carbonyl)-3-(2-phenylethyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The IUPAC name of (5S)-7-(4-benzyloxane-4-carbonyl)-3-(2-phenylethyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (CID 125008158) is (5S)-7-(4-benzyloxane-4-carbonyl)-3-(2-phenylethyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.
What is the SMILES notation for (5S)-7-(4-benzyloxane-4-carbonyl)-3-(2-phenylethyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The canonical SMILES for (5S)-7-(4-benzyloxane-4-carbonyl)-3-(2-phenylethyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is O=C1O[C@]2(CCN(C(=O)C3(Cc4ccccc4)CCOCC3)C2)CN1CCc1ccccc1.
What is the InChIKey of (5S)-7-(4-benzyloxane-4-carbonyl)-3-(2-phenylethyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The InChIKey is UTBMSLPFZZPINQ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H32N2O4/c30-24(26(13-17-32-18-14-26)19-23-9-5-2-6-10-23)28-16-12-27(20-28)21-29(25(31)33-27)15-11-22-7-3-1-4-8-22/h1-10H,11-21H2/t27-/m0/s1.
What are the key properties of (5S)-7-(4-benzyloxane-4-carbonyl)-3-(2-phenylethyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
(5S)-7-(4-benzyloxane-4-carbonyl)-3-(2-phenylethyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one has a molecular weight of 448.56 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(4-benzyloxane-4-carbonyl)-3-(2-phenylethyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 125008158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).