(8R)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one

C50H40Cl2N6O4 — CID 161492964

IUPAC(8R)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one
SMILES[C-]#[N+]c1ccc(N2C(=O)N(c3ccc(Cl)cc3)C3(COC3)[C@@H]2c2cccc(C)c2)cc1.[C-]#[N+]c1ccc(N2C(=O)N(c3ccc(Cl)cc3)C3(COC3)[C@H]2c2cccc(C)c2)cc1
InChIInChI=1S/2C25H20ClN3O2/c2*1-17-4-3-5-18(14-17)23-25(15-31-16-25)29(22-10-6-19(26)7-11-22)24(30)28(23)21-12-8-20(27-2)9-13-21/h2*3-14,23H,15-16H2,1H3/t2*23-/m10/s1
InChIKeyWFVHFIKLQIZXPM-MLIKNUSNSA-N
MW859.81 g/mol
LogP12.31
Rot. Bonds6

About (8R)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one

(8R)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one (PubChem CID 161492964) has the molecular formula C50H40Cl2N6O4 and a molecular weight of 859.81 g/mol. Its IUPAC name is (8R)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name(8R)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one
PubChem CID161492964
Molecular FormulaC50H40Cl2N6O4
Molecular Weight859.81 g/mol
Exact Mass858.25
IUPAC Name(8R)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one
SMILES[C-]#[N+]c1ccc(N2C(=O)N(c3ccc(Cl)cc3)C3(COC3)[C@@H]2c2cccc(C)c2)cc1.[C-]#[N+]c1ccc(N2C(=O)N(c3ccc(Cl)cc3)C3(COC3)[C@H]2c2cccc(C)c2)cc1
InChIInChI=1S/2C25H20ClN3O2/c2*1-17-4-3-5-18(14-17)23-25(15-31-16-25)29(22-10-6-19(26)7-11-22)24(30)28(23)21-12-8-20(27-2)9-13-21/h2*3-14,23H,15-16H2,1H3/t2*23-/m10/s1
InChIKeyWFVHFIKLQIZXPM-MLIKNUSNSA-N
XLogP12.31
TPSA74.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.81
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (8R)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one with MolForge

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Related Compounds

(4R,5R)-1,3-bis(4-chlorophenyl)-4-methyl-5-(3-methylphenyl)-4-(trifluoromethyl)imidazolidin-2-one
CID 157146502
(5S)-1,3-bis(4-chlorophenyl)-5-cyclobutyl-4-hydroxy-4-(3-methylphenyl)imidazolidin-2-one
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3-[4-(4-chlorophenoxy)phenyl]-2-(3-methylphenyl)-1,3-thiazolidin-4-one
CID 25073003
(1S,4S,6S)-1-(4-chlorophenyl)-6-(3-methylphenyl)-2-phenyl-5,7-dioxa-2-azaspiro[3.4]octane-3,8-dione
CID 11640356
(5S)-1-[4-(4-chlorophenoxy)phenyl]-5-(3-methylphenyl)imidazolidin-2-one
CID 71091242
1-bromo-3-methylbenzene;5-hydroxy-1-(4-isocyanophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;3-(4-isocyanophenyl)-5,5-dimethyl-1-(4-methylphenyl)imidazolidine-2,4-dione;1-(4-isocyanophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;(5S)-1-(4-isocyanophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;(5R)-1-(4-isocyanophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one
CID 158125171
1,3-bis(4-chlorophenyl)-7a-(3-methylphenyl)-4,5,6,7-tetrahydro-3aH-benzimidazol-2-one;1,3-bis(4-chlorophenyl)-1,3-diazaspiro[4.4]nonane-2,4-dione;1,3-bis(4-chlorophenyl)-4-hydroxy-4-(3-methylphenyl)-1,3-diazaspiro[4.4]nonan-2-one;bis(1,3-bis(4-chlorophenyl)-4-(3-methylphenyl)-1,3-diazaspiro[4.4]nonan-2-one);1-bromo-3-methylbenzene
CID 157086229
(4R,5S)-1,3-bis(4-chlorophenyl)-4-hydroxy-4-(3-methylphenyl)-7-oxa-1,3-diazaspiro[4.4]nonan-2-one
CID 157224478
4-[8-hydroxy-7-(4-isocyanophenyl)-8-(3-methylphenyl)-6-oxo-5,7-diazaspiro[3.4]octan-5-yl]benzonitrile
CID 158439238
1-(4-chlorophenyl)-4-(methoxymethyl)-4-methyl-3-(4-methylphenyl)-5-[3-(trifluoromethoxy)phenyl]imidazolidin-2-one
CID 145417064
1,3-bis(4-chlorophenyl)-4-hydroxy-4-(3-isocyanophenyl)-5-methylimidazolidin-2-one;1,3-bis(4-chlorophenyl)-4-(3-isocyanophenyl)-5-methylimidazol-2-one
CID 159323012
4-[5-ethyl-4-hydroxy-3-(4-isocyanophenyl)-5-methyl-4-(3-methylphenyl)-2-oxoimidazolidin-1-yl]benzonitrile
CID 158539471

Frequently Asked Questions

What is the IUPAC name of (8R)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one?
The IUPAC name of (8R)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one (CID 161492964) is (8R)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for (8R)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one?
The canonical SMILES for (8R)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one is [C-]#[N+]c1ccc(N2C(=O)N(c3ccc(Cl)cc3)C3(COC3)[C@@H]2c2cccc(C)c2)cc1.[C-]#[N+]c1ccc(N2C(=O)N(c3ccc(Cl)cc3)C3(COC3)[C@H]2c2cccc(C)c2)cc1.
What is the InChIKey of (8R)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one?
The InChIKey is WFVHFIKLQIZXPM-MLIKNUSNSA-N. The full InChI is InChI=1S/2C25H20ClN3O2/c2*1-17-4-3-5-18(14-17)23-25(15-31-16-25)29(22-10-6-19(26)7-11-22)24(30)28(23)21-12-8-20(27-2)9-13-21/h2*3-14,23H,15-16H2,1H3/t2*23-/m10/s1.
What are the key properties of (8R)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one?
(8R)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one has a molecular weight of 859.81 g/mol, XLogP of 12.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one;(8S)-5-(4-chlorophenyl)-7-(4-isocyanophenyl)-8-(3-methylphenyl)-2-oxa-5,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 161492964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).