9-benzyl-11-[(4S)-2,2-dimethyloxan-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione

C23H26N2O3S — CID 42569328

IUPAC9-benzyl-11-[(4S)-2,2-dimethyloxan-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
SMILESCC1(C)C[C@@H](n2c(=O)c3c4c(sc3n(Cc3ccccc3)c2=O)CCC4)CCO1
InChIInChI=1S/C23H26N2O3S/c1-23(2)13-16(11-12-28-23)25-20(26)19-17-9-6-10-18(17)29-21(19)24(22(25)27)14-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-14H2,1-2H3/t16-/m0/s1
InChIKeySBDDDGYESAJAQP-INIZCTEOSA-N
MW410.54 g/mol
LogP3.89
Rot. Bonds3

About 9-benzyl-11-[(4S)-2,2-dimethyloxan-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione

9-benzyl-11-[(4S)-2,2-dimethyloxan-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione (PubChem CID 42569328) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 9-benzyl-11-[(4S)-2,2-dimethyloxan-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione.

Molecular Properties

Compound Name9-benzyl-11-[(4S)-2,2-dimethyloxan-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
PubChem CID42569328
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name9-benzyl-11-[(4S)-2,2-dimethyloxan-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
SMILESCC1(C)C[C@@H](n2c(=O)c3c4c(sc3n(Cc3ccccc3)c2=O)CCC4)CCO1
InChIInChI=1S/C23H26N2O3S/c1-23(2)13-16(11-12-28-23)25-20(26)19-17-9-6-10-18(17)29-21(19)24(22(25)27)14-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-14H2,1-2H3/t16-/m0/s1
InChIKeySBDDDGYESAJAQP-INIZCTEOSA-N
XLogP3.89
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-benzyl-11-[(4S)-2,2-dimethyloxan-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-11-[(4S)-2,2-dimethyloxan-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
The IUPAC name of 9-benzyl-11-[(4S)-2,2-dimethyloxan-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione (CID 42569328) is 9-benzyl-11-[(4S)-2,2-dimethyloxan-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione.
What is the SMILES notation for 9-benzyl-11-[(4S)-2,2-dimethyloxan-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
The canonical SMILES for 9-benzyl-11-[(4S)-2,2-dimethyloxan-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione is CC1(C)C[C@@H](n2c(=O)c3c4c(sc3n(Cc3ccccc3)c2=O)CCC4)CCO1.
What is the InChIKey of 9-benzyl-11-[(4S)-2,2-dimethyloxan-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
The InChIKey is SBDDDGYESAJAQP-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-23(2)13-16(11-12-28-23)25-20(26)19-17-9-6-10-18(17)29-21(19)24(22(25)27)14-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-14H2,1-2H3/t16-/m0/s1.
What are the key properties of 9-benzyl-11-[(4S)-2,2-dimethyloxan-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
9-benzyl-11-[(4S)-2,2-dimethyloxan-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione has a molecular weight of 410.54 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-11-[(4S)-2,2-dimethyloxan-4-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione is sourced from PubChem (CID 42569328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).