(3R,9R)-11-[(2-chlorophenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

C16H18ClN3O2S — CID 56853354

IUPAC(3R,9R)-11-[(2-chlorophenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESO=C1[C@@H]2CSCN2C(=O)[C@H]2CN(Cc3ccccc3Cl)CCN12
InChIInChI=1S/C16H18ClN3O2S/c17-12-4-2-1-3-11(12)7-18-5-6-19-13(8-18)15(21)20-10-23-9-14(20)16(19)22/h1-4,13-14H,5-10H2/t13-,14+/m1/s1
InChIKeyCIOFRVBQQYJVGF-KGLIPLIRSA-N
MW351.86 g/mol
LogP1.27
Rot. Bonds2

About (3R,9R)-11-[(2-chlorophenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

(3R,9R)-11-[(2-chlorophenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (PubChem CID 56853354) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is (3R,9R)-11-[(2-chlorophenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.

Molecular Properties

Compound Name(3R,9R)-11-[(2-chlorophenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
PubChem CID56853354
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name(3R,9R)-11-[(2-chlorophenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESO=C1[C@@H]2CSCN2C(=O)[C@H]2CN(Cc3ccccc3Cl)CCN12
InChIInChI=1S/C16H18ClN3O2S/c17-12-4-2-1-3-11(12)7-18-5-6-19-13(8-18)15(21)20-10-23-9-14(20)16(19)22/h1-4,13-14H,5-10H2/t13-,14+/m1/s1
InChIKeyCIOFRVBQQYJVGF-KGLIPLIRSA-N
XLogP1.27
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,9R)-11-(quinolin-5-ylmethyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56854621
(3R,9R)-11-[(3-methoxyphenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56852930
(3R,9R)-11-(3-methylbutyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56856139
(3R,9R)-11-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56855885
3-chloro-1-[(2-chlorophenyl)methyl]pyrrolidine
CID 63388048
1-[(2-chlorophenyl)methyl]pyrrolidine-3-carbaldehyde
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CID 10060569
7-[(2-fluorophenyl)methyl]-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione
CID 4912130
3-benzyl-6-[(2-chlorophenyl)methyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine
CID 67001454
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Frequently Asked Questions

What is the IUPAC name of (3R,9R)-11-[(2-chlorophenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The IUPAC name of (3R,9R)-11-[(2-chlorophenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (CID 56853354) is (3R,9R)-11-[(2-chlorophenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.
What is the SMILES notation for (3R,9R)-11-[(2-chlorophenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The canonical SMILES for (3R,9R)-11-[(2-chlorophenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is O=C1[C@@H]2CSCN2C(=O)[C@H]2CN(Cc3ccccc3Cl)CCN12.
What is the InChIKey of (3R,9R)-11-[(2-chlorophenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The InChIKey is CIOFRVBQQYJVGF-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c17-12-4-2-1-3-11(12)7-18-5-6-19-13(8-18)15(21)20-10-23-9-14(20)16(19)22/h1-4,13-14H,5-10H2/t13-,14+/m1/s1.
What are the key properties of (3R,9R)-11-[(2-chlorophenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
(3R,9R)-11-[(2-chlorophenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione has a molecular weight of 351.86 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9R)-11-[(2-chlorophenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is sourced from PubChem (CID 56853354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).