11-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C23H28N2O3S — CID 18268343

IUPAC11-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCc1cc(C(C)(C)C)ccc1OCC(O)Cn1cnc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C23H28N2O3S/c1-14-10-15(23(2,3)4)8-9-18(14)28-12-16(26)11-25-13-24-21-20(22(25)27)17-6-5-7-19(17)29-21/h8-10,13,16,26H,5-7,11-12H2,1-4H3
InChIKeyDLSDNRNFQYNLGO-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.99
Rot. Bonds5

About 11-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

11-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 18268343) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 11-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name11-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID18268343
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name11-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCc1cc(C(C)(C)C)ccc1OCC(O)Cn1cnc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C23H28N2O3S/c1-14-10-15(23(2,3)4)8-9-18(14)28-12-16(26)11-25-13-24-21-20(22(25)27)17-6-5-7-19(17)29-21/h8-10,13,16,26H,5-7,11-12H2,1-4H3
InChIKeyDLSDNRNFQYNLGO-UHFFFAOYSA-N
XLogP3.99
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 11-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 18268343) is 11-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 11-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 11-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is Cc1cc(C(C)(C)C)ccc1OCC(O)Cn1cnc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 11-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is DLSDNRNFQYNLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-14-10-15(23(2,3)4)8-9-18(14)28-12-16(26)11-25-13-24-21-20(22(25)27)17-6-5-7-19(17)29-21/h8-10,13,16,26H,5-7,11-12H2,1-4H3.
What are the key properties of 11-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
11-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 412.56 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 18268343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).