[(1S,5S,7R)-4,4-dioxo-3-(2-phenylethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

C20H23N3O5S — CID 97441542

IUPAC[(1S,5S,7R)-4,4-dioxo-3-(2-phenylethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2C[C@H]3C[C@H]4[C@](C2)(CN(CCc2ccccc2)S4(=O)=O)O3)no1
InChIInChI=1S/C20H23N3O5S/c1-14-9-17(21-28-14)19(24)22-11-16-10-18-20(12-22,27-16)13-23(29(18,25)26)8-7-15-5-3-2-4-6-15/h2-6,9,16,18H,7-8,10-13H2,1H3/t16-,18+,20+/m1/s1
InChIKeyRNWOMCRYIFHIJJ-KPFFTGBYSA-N
MW417.49 g/mol
LogP1.22
Rot. Bonds4

About [(1S,5S,7R)-4,4-dioxo-3-(2-phenylethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

[(1S,5S,7R)-4,4-dioxo-3-(2-phenylethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 97441542) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is [(1S,5S,7R)-4,4-dioxo-3-(2-phenylethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[(1S,5S,7R)-4,4-dioxo-3-(2-phenylethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
PubChem CID97441542
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name[(1S,5S,7R)-4,4-dioxo-3-(2-phenylethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2C[C@H]3C[C@H]4[C@](C2)(CN(CCc2ccccc2)S4(=O)=O)O3)no1
InChIInChI=1S/C20H23N3O5S/c1-14-9-17(21-28-14)19(24)22-11-16-10-18-20(12-22,27-16)13-23(29(18,25)26)8-7-15-5-3-2-4-6-15/h2-6,9,16,18H,7-8,10-13H2,1H3/t16-,18+,20+/m1/s1
InChIKeyRNWOMCRYIFHIJJ-KPFFTGBYSA-N
XLogP1.22
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,5S,7R)-4,4-dioxo-3-(2-phenylethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone with MolForge

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Related Compounds

[(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
[(1S,5S,7R)-3-[(4-chlorophenyl)methyl]-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 97441498
[(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
[(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
(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
[(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
1-[(1R,5R,7S)-3-[2-(3-methoxyphenyl)ethyl]-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-2-methylpropan-1-one
CID 133142610
(6-chloro-2-pyridinyl)-[(1S,5S,7R)-3-(2-methoxyethyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone
CID 131688871
(1S,5S,7R)-3-benzyl-N-cyclopentyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxamide
CID 155902648
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
[(5S,7R)-3-methyl-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(3-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 155869940
[(1S,5S,7R)-3-(2-methylpropyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 131687620

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,7R)-4,4-dioxo-3-(2-phenylethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [(1S,5S,7R)-4,4-dioxo-3-(2-phenylethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (CID 97441542) is [(1S,5S,7R)-4,4-dioxo-3-(2-phenylethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [(1S,5S,7R)-4,4-dioxo-3-(2-phenylethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [(1S,5S,7R)-4,4-dioxo-3-(2-phenylethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is Cc1cc(C(=O)N2C[C@H]3C[C@H]4[C@](C2)(CN(CCc2ccccc2)S4(=O)=O)O3)no1.
What is the InChIKey of [(1S,5S,7R)-4,4-dioxo-3-(2-phenylethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The InChIKey is RNWOMCRYIFHIJJ-KPFFTGBYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-14-9-17(21-28-14)19(24)22-11-16-10-18-20(12-22,27-16)13-23(29(18,25)26)8-7-15-5-3-2-4-6-15/h2-6,9,16,18H,7-8,10-13H2,1H3/t16-,18+,20+/m1/s1.
What are the key properties of [(1S,5S,7R)-4,4-dioxo-3-(2-phenylethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
[(1S,5S,7R)-4,4-dioxo-3-(2-phenylethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 417.49 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,7R)-4,4-dioxo-3-(2-phenylethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 97441542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).