6-[2-(4-chlorophenyl)-2-oxoethyl]-4-cyclohexyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

C25H27ClN2O4S — CID 4874164

IUPAC6-[2-(4-chlorophenyl)-2-oxoethyl]-4-cyclohexyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
SMILESCC1(C)Cc2c(sc3c2c(=O)n(C2CCCCC2)c(=O)n3CC(=O)c2ccc(Cl)cc2)CO1
InChIInChI=1S/C25H27ClN2O4S/c1-25(2)12-18-20(14-32-25)33-23-21(18)22(30)28(17-6-4-3-5-7-17)24(31)27(23)13-19(29)15-8-10-16(26)11-9-15/h8-11,17H,3-7,12-14H2,1-2H3
InChIKeyZTDCGNNRQDFWSO-UHFFFAOYSA-N
MW487.02 g/mol
LogP5.12
Rot. Bonds4

About 6-[2-(4-chlorophenyl)-2-oxoethyl]-4-cyclohexyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

6-[2-(4-chlorophenyl)-2-oxoethyl]-4-cyclohexyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (PubChem CID 4874164) has the molecular formula C25H27ClN2O4S and a molecular weight of 487.02 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)-2-oxoethyl]-4-cyclohexyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)-2-oxoethyl]-4-cyclohexyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
PubChem CID4874164
Molecular FormulaC25H27ClN2O4S
Molecular Weight487.02 g/mol
Exact Mass486.14
IUPAC Name6-[2-(4-chlorophenyl)-2-oxoethyl]-4-cyclohexyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
SMILESCC1(C)Cc2c(sc3c2c(=O)n(C2CCCCC2)c(=O)n3CC(=O)c2ccc(Cl)cc2)CO1
InChIInChI=1S/C25H27ClN2O4S/c1-25(2)12-18-20(14-32-25)33-23-21(18)22(30)28(17-6-4-3-5-7-17)24(31)27(23)13-19(29)15-8-10-16(26)11-9-15/h8-11,17H,3-7,12-14H2,1-2H3
InChIKeyZTDCGNNRQDFWSO-UHFFFAOYSA-N
XLogP5.12
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.02
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[2-(4-chlorophenyl)-2-oxoethyl]-4-cyclohexyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)-2-oxoethyl]-4-cyclohexyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The IUPAC name of 6-[2-(4-chlorophenyl)-2-oxoethyl]-4-cyclohexyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (CID 4874164) is 6-[2-(4-chlorophenyl)-2-oxoethyl]-4-cyclohexyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.
What is the SMILES notation for 6-[2-(4-chlorophenyl)-2-oxoethyl]-4-cyclohexyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The canonical SMILES for 6-[2-(4-chlorophenyl)-2-oxoethyl]-4-cyclohexyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is CC1(C)Cc2c(sc3c2c(=O)n(C2CCCCC2)c(=O)n3CC(=O)c2ccc(Cl)cc2)CO1.
What is the InChIKey of 6-[2-(4-chlorophenyl)-2-oxoethyl]-4-cyclohexyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The InChIKey is ZTDCGNNRQDFWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4S/c1-25(2)12-18-20(14-32-25)33-23-21(18)22(30)28(17-6-4-3-5-7-17)24(31)27(23)13-19(29)15-8-10-16(26)11-9-15/h8-11,17H,3-7,12-14H2,1-2H3.
What are the key properties of 6-[2-(4-chlorophenyl)-2-oxoethyl]-4-cyclohexyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
6-[2-(4-chlorophenyl)-2-oxoethyl]-4-cyclohexyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione has a molecular weight of 487.02 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)-2-oxoethyl]-4-cyclohexyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is sourced from PubChem (CID 4874164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).