(1R,2S,8S,9S)-8-benzyl-11-(1,1-dioxothian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C23H32N2O3S — CID 164689883

IUPAC(1R,2S,8S,9S)-8-benzyl-11-(1,1-dioxothian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C1CCC[C@H]2[C@@H]3C[C@@H](CN(C4CCS(=O)(=O)CC4)C3)[C@H](Cc3ccccc3)N12
InChIInChI=1S/C23H32N2O3S/c26-23-8-4-7-21-18-14-19(22(25(21)23)13-17-5-2-1-3-6-17)16-24(15-18)20-9-11-29(27,28)12-10-20/h1-3,5-6,18-22H,4,7-16H2/t18-,19+,21+,22+/m1/s1
InChIKeyKAZAKXINYZFLRG-WAGURGNTSA-N
MW416.59 g/mol
LogP2.51
Rot. Bonds3

About (1R,2S,8S,9S)-8-benzyl-11-(1,1-dioxothian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-8-benzyl-11-(1,1-dioxothian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164689883) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-benzyl-11-(1,1-dioxothian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-benzyl-11-(1,1-dioxothian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164689883
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Name(1R,2S,8S,9S)-8-benzyl-11-(1,1-dioxothian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C1CCC[C@H]2[C@@H]3C[C@@H](CN(C4CCS(=O)(=O)CC4)C3)[C@H](Cc3ccccc3)N12
InChIInChI=1S/C23H32N2O3S/c26-23-8-4-7-21-18-14-19(22(25(21)23)13-17-5-2-1-3-6-17)16-24(15-18)20-9-11-29(27,28)12-10-20/h1-3,5-6,18-22H,4,7-16H2/t18-,19+,21+,22+/m1/s1
InChIKeyKAZAKXINYZFLRG-WAGURGNTSA-N
XLogP2.51
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,8S,9S)-8-benzyl-11-(1,1-dioxothian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,8S,9S)-8-benzyl-11-butylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163306670
(1R,2S,8S,9S)-8-benzyl-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163307049
(1R,2S,8S,9S)-8-benzyl-11-quinoxalin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164693519
3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid
CID 164691219
(1R,2S,8S,9S)-8-benzyl-11-(5-hydroxy-2-methylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163317605
(1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164693243
(1R,2S,8S,9S)-8-benzyl-11-[(3R)-4-methylmorpholine-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164694602
(1R,2S,8S,9S)-8-benzyl-11-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164693308
(1R,2S,8S,9S)-8-benzyl-11-[2-(4-methylpyrazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 165421424
(1R,2S,8S,9S)-8-benzyl-11-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164688905
(1R,2S,8S,9S)-8-benzyl-11-(2-imidazol-1-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 171317014
2-[4-[[(1R,2S,8S,9S)-8-(3-methylbutyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]phenyl]acetic acid
CID 165423602

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-8-benzyl-11-(1,1-dioxothian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-8-benzyl-11-(1,1-dioxothian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164689883) is (1R,2S,8S,9S)-8-benzyl-11-(1,1-dioxothian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-8-benzyl-11-(1,1-dioxothian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-8-benzyl-11-(1,1-dioxothian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C1CCC[C@H]2[C@@H]3C[C@@H](CN(C4CCS(=O)(=O)CC4)C3)[C@H](Cc3ccccc3)N12.
What is the InChIKey of (1R,2S,8S,9S)-8-benzyl-11-(1,1-dioxothian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is KAZAKXINYZFLRG-WAGURGNTSA-N. The full InChI is InChI=1S/C23H32N2O3S/c26-23-8-4-7-21-18-14-19(22(25(21)23)13-17-5-2-1-3-6-17)16-24(15-18)20-9-11-29(27,28)12-10-20/h1-3,5-6,18-22H,4,7-16H2/t18-,19+,21+,22+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-benzyl-11-(1,1-dioxothian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-benzyl-11-(1,1-dioxothian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 416.59 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-8-benzyl-11-(1,1-dioxothian-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164689883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).