(3-chlorophenyl)-[(1S,5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone

C15H17ClN2O4S — CID 97441598

IUPAC(3-chlorophenyl)-[(1S,5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone
SMILESCN1C[C@@]23CN(C(=O)c4cccc(Cl)c4)C[C@@H](C[C@@H]2S1(=O)=O)O3
InChIInChI=1S/C15H17ClN2O4S/c1-17-8-15-9-18(14(19)10-3-2-4-11(16)5-10)7-12(22-15)6-13(15)23(17,20)21/h2-5,12-13H,6-9H2,1H3/t12-,13+,15-/m1/s1
InChIKeyLLPGKCXFFSNPHI-VNHYZAJKSA-N
MW356.83 g/mol
LogP0.97
Rot. Bonds1

About (3-chlorophenyl)-[(1S,5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone

(3-chlorophenyl)-[(1S,5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone (PubChem CID 97441598) has the molecular formula C15H17ClN2O4S and a molecular weight of 356.83 g/mol. Its IUPAC name is (3-chlorophenyl)-[(1S,5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[(1S,5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone
PubChem CID97441598
Molecular FormulaC15H17ClN2O4S
Molecular Weight356.83 g/mol
Exact Mass356.06
IUPAC Name(3-chlorophenyl)-[(1S,5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone
SMILESCN1C[C@@]23CN(C(=O)c4cccc(Cl)c4)C[C@@H](C[C@@H]2S1(=O)=O)O3
InChIInChI=1S/C15H17ClN2O4S/c1-17-8-15-9-18(14(19)10-3-2-4-11(16)5-10)7-12(22-15)6-13(15)23(17,20)21/h2-5,12-13H,6-9H2,1H3/t12-,13+,15-/m1/s1
InChIKeyLLPGKCXFFSNPHI-VNHYZAJKSA-N
XLogP0.97
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-chlorophenyl)-[(1S,5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone with MolForge

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Related Compounds

[(1R,5R,7S)-3-[(3-chlorophenyl)methyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-pyridin-3-ylmethanone
CID 133141059
[(1R,5R,7S)-3-(2-methoxyethyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methoxyphenyl)methanone
CID 133141051
[(1R,5R,7S)-4,4-dioxo-3-(pyridin-3-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methoxyphenyl)methanone
CID 133136864
[(1S,5S,7R)-3-[2-(4-methoxyphenyl)ethyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-pyridin-3-ylmethanone
CID 97441553
[(1S,5S,7R)-3-benzyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97441471
[(1R,5R,7S)-4,4-dioxo-3-(pyridin-3-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-pyridin-4-ylmethanone
CID 133135599
[(1R,5R,7S)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 133136509
(3-chlorophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 63106751
[(1S,5S)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-(3-chlorophenyl)methanone
CID 98815728
(5-methyl-1,2-oxazol-3-yl)-[(1S,5S,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone
CID 97441622
1-[(1S,5S,7R)-3-(2-methoxyethyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-(3-methoxyphenyl)ethanone
CID 97441642
[(1R,5R,7S)-4,4-dioxo-3-(pyridin-3-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 133140106

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[(1S,5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[(1S,5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone (CID 97441598) is (3-chlorophenyl)-[(1S,5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[(1S,5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[(1S,5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone is CN1C[C@@]23CN(C(=O)c4cccc(Cl)c4)C[C@@H](C[C@@H]2S1(=O)=O)O3.
What is the InChIKey of (3-chlorophenyl)-[(1S,5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone?
The InChIKey is LLPGKCXFFSNPHI-VNHYZAJKSA-N. The full InChI is InChI=1S/C15H17ClN2O4S/c1-17-8-15-9-18(14(19)10-3-2-4-11(16)5-10)7-12(22-15)6-13(15)23(17,20)21/h2-5,12-13H,6-9H2,1H3/t12-,13+,15-/m1/s1.
What are the key properties of (3-chlorophenyl)-[(1S,5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone?
(3-chlorophenyl)-[(1S,5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone has a molecular weight of 356.83 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[(1S,5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone is sourced from PubChem (CID 97441598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).