6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione

C23H19Cl2N3O3 — CID 123304371

IUPAC6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione
SMILESCn1cc(N2C(=O)C3(CC(=O)O3)CC(c3cccc(Cl)c3)C2c2ccc(Cl)cc2)cn1
InChIInChI=1S/C23H19Cl2N3O3/c1-27-13-18(12-26-27)28-21(14-5-7-16(24)8-6-14)19(15-3-2-4-17(25)9-15)10-23(22(28)30)11-20(29)31-23/h2-9,12-13,19,21H,10-11H2,1H3
InChIKeyJBDKKCZFMWUKSS-UHFFFAOYSA-N
MW456.33 g/mol
LogP4.67
Rot. Bonds3

About 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione

6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione (PubChem CID 123304371) has the molecular formula C23H19Cl2N3O3 and a molecular weight of 456.33 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione.

Molecular Properties

Compound Name6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione
PubChem CID123304371
Molecular FormulaC23H19Cl2N3O3
Molecular Weight456.33 g/mol
Exact Mass455.08
IUPAC Name6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione
SMILESCn1cc(N2C(=O)C3(CC(=O)O3)CC(c3cccc(Cl)c3)C2c2ccc(Cl)cc2)cn1
InChIInChI=1S/C23H19Cl2N3O3/c1-27-13-18(12-26-27)28-21(14-5-7-16(24)8-6-14)19(15-3-2-4-17(25)9-15)10-23(22(28)30)11-20(29)31-23/h2-9,12-13,19,21H,10-11H2,1H3
InChIKeyJBDKKCZFMWUKSS-UHFFFAOYSA-N
XLogP4.67
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(1-methylpyrazol-4-yl)-3-prop-2-enylpiperidin-2-one
CID 58573830
6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(6,6,6-trifluoro-5,5-dihydroxyhexan-3-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione
CID 123758247
4-[6-(3-chlorophenyl)-7-(4-chlorophenyl)-2,9-dioxo-1-oxa-8-azaspiro[3.5]nonan-8-yl]-2,2-dimethylhexanenitrile
CID 123186528
6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(6,6,6-trifluoro-5-hydroxyhexan-3-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione
CID 123308724
6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-cyclopropyl-2-pentan-3-ylsulfonylethyl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione
CID 123719956
5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-pentan-3-yl-3-prop-2-enylpiperidin-2-one
CID 76834614
(3S,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-3-methyloxan-2-one
CID 122537195
5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(4-methyl-2-pyridinyl)-3-prop-2-enylpiperidin-2-one
CID 76834755
5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-1-(2-oxopentan-3-yl)-3-prop-2-enylpiperidin-2-one
CID 123467449
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pyridin-2-ylpiperidin-3-yl]acetic acid
CID 118712500
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid
CID 58573963
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-ethyl-3-methylpiperidin-2-one
CID 122595408

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione?
The IUPAC name of 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione (CID 123304371) is 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione.
What is the SMILES notation for 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione?
The canonical SMILES for 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione is Cn1cc(N2C(=O)C3(CC(=O)O3)CC(c3cccc(Cl)c3)C2c2ccc(Cl)cc2)cn1.
What is the InChIKey of 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione?
The InChIKey is JBDKKCZFMWUKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O3/c1-27-13-18(12-26-27)28-21(14-5-7-16(24)8-6-14)19(15-3-2-4-17(25)9-15)10-23(22(28)30)11-20(29)31-23/h2-9,12-13,19,21H,10-11H2,1H3.
What are the key properties of 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione?
6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione has a molecular weight of 456.33 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-7-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[3.5]nonane-2,9-dione is sourced from PubChem (CID 123304371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).