(4R,5S)-3-(4-chlorophenyl)-4-phenyl-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one

C27H25ClN2O2 — CID 102273609

IUPAC(4R,5S)-3-(4-chlorophenyl)-4-phenyl-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one
SMILESC[C@H](c1ccccc1)N1CCC(=O)[C@]2(C1)ON=C(c1ccc(Cl)cc1)[C@H]2c1ccccc1
InChIInChI=1S/C27H25ClN2O2/c1-19(20-8-4-2-5-9-20)30-17-16-24(31)27(18-30)25(21-10-6-3-7-11-21)26(29-32-27)22-12-14-23(28)15-13-22/h2-15,19,25H,16-18H2,1H3/t19-,25-,27+/m1/s1
InChIKeyUEYSORMHNYKTNT-JRLVAEJTSA-N
MW444.96 g/mol
LogP5.63
Rot. Bonds4

About (4R,5S)-3-(4-chlorophenyl)-4-phenyl-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one

(4R,5S)-3-(4-chlorophenyl)-4-phenyl-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one (PubChem CID 102273609) has the molecular formula C27H25ClN2O2 and a molecular weight of 444.96 g/mol. Its IUPAC name is (4R,5S)-3-(4-chlorophenyl)-4-phenyl-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one.

Molecular Properties

Compound Name(4R,5S)-3-(4-chlorophenyl)-4-phenyl-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one
PubChem CID102273609
Molecular FormulaC27H25ClN2O2
Molecular Weight444.96 g/mol
Exact Mass444.16
IUPAC Name(4R,5S)-3-(4-chlorophenyl)-4-phenyl-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one
SMILESC[C@H](c1ccccc1)N1CCC(=O)[C@]2(C1)ON=C(c1ccc(Cl)cc1)[C@H]2c1ccccc1
InChIInChI=1S/C27H25ClN2O2/c1-19(20-8-4-2-5-9-20)30-17-16-24(31)27(18-30)25(21-10-6-3-7-11-21)26(29-32-27)22-12-14-23(28)15-13-22/h2-15,19,25H,16-18H2,1H3/t19-,25-,27+/m1/s1
InChIKeyUEYSORMHNYKTNT-JRLVAEJTSA-N
XLogP5.63
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5S)-3,4-bis(4-chlorophenyl)-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one
CID 45483402
(3S,4S,5R)-2,3-diphenyl-9-[(1R)-1-phenylethyl]-4-thiophen-2-yl-1-oxa-2,9-diazaspiro[4.5]decan-6-one
CID 44817867
(1R,5S,11R,15S)-1,15-bis(2,4-dichlorophenyl)-2,9,14-triphenyl-17-[(1R)-1-phenylethyl]-4,7,10,12-tetraoxa-3,8,13,17-tetrazatrispiro[4.0.46.0.411.35]octadeca-2,8,13-triene
CID 46938674
(2S,3S,4'R)-3',4'-bis(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one
CID 139065839
4'-(4-chlorophenyl)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one
CID 101271227
2-(4-chlorophenyl)-1-[(1S)-1-phenylethyl]-4H-imidazol-5-one
CID 153197655
(1R,5S,6S,11E)-1-(2-chlorophenyl)-11-[(2-chlorophenyl)methylidene]-2,9-diphenyl-13-[(1R)-1-phenylethyl]-4,7,10-trioxa-3,8,13-triazadispiro[4.0.46.45]tetradeca-2,8-diene
CID 46939437
(3R,4R)-4-(4-chlorophenoxy)-3-phenyl-1-(1-phenylethyl)piperidine;hydrochloride
CID 172816174
1-[1-(4-chlorophenyl)ethyl]-3-methylpiperidin-4-one
CID 54975167
(1S,5S,7S,11S)-2,10-bis(2,6-dichlorophenyl)-1,11-diphenyl-4,8-dioxa-3,9-diazadispiro[4.1.47.45]pentadeca-2,9-dien-6-one
CID 139066151
1-[(1S)-1-phenylethyl]-4-[(1R)-1-phenylethyl]piperazine
CID 3246046
5-[(1R)-1-phenylethyl]-5-azaspiro[2.4]heptane
CID 142625115

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-(4-chlorophenyl)-4-phenyl-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one?
The IUPAC name of (4R,5S)-3-(4-chlorophenyl)-4-phenyl-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one (CID 102273609) is (4R,5S)-3-(4-chlorophenyl)-4-phenyl-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one.
What is the SMILES notation for (4R,5S)-3-(4-chlorophenyl)-4-phenyl-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one?
The canonical SMILES for (4R,5S)-3-(4-chlorophenyl)-4-phenyl-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one is C[C@H](c1ccccc1)N1CCC(=O)[C@]2(C1)ON=C(c1ccc(Cl)cc1)[C@H]2c1ccccc1.
What is the InChIKey of (4R,5S)-3-(4-chlorophenyl)-4-phenyl-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one?
The InChIKey is UEYSORMHNYKTNT-JRLVAEJTSA-N. The full InChI is InChI=1S/C27H25ClN2O2/c1-19(20-8-4-2-5-9-20)30-17-16-24(31)27(18-30)25(21-10-6-3-7-11-21)26(29-32-27)22-12-14-23(28)15-13-22/h2-15,19,25H,16-18H2,1H3/t19-,25-,27+/m1/s1.
What are the key properties of (4R,5S)-3-(4-chlorophenyl)-4-phenyl-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one?
(4R,5S)-3-(4-chlorophenyl)-4-phenyl-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one has a molecular weight of 444.96 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-(4-chlorophenyl)-4-phenyl-9-[(1R)-1-phenylethyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-en-6-one is sourced from PubChem (CID 102273609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).