(1R,8S,9S)-11-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C19H25N3O4S — CID 163312706

IUPAC(1R,8S,9S)-11-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(S(=O)(=O)c3c(C)noc3C)C2)c2cccc(=O)n21
InChIInChI=1S/C19H25N3O4S/c1-4-6-16-14-9-15(17-7-5-8-18(23)22(16)17)11-21(10-14)27(24,25)19-12(2)20-26-13(19)3/h5,7-8,14-16H,4,6,9-11H2,1-3H3/t14-,15+,16-/m0/s1
InChIKeyGHMVIPPAQGJECO-XHSDSOJGSA-N
MW391.49 g/mol
LogP2.60
Rot. Bonds4

About (1R,8S,9S)-11-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8S,9S)-11-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163312706) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is (1R,8S,9S)-11-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8S,9S)-11-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID163312706
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name(1R,8S,9S)-11-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(S(=O)(=O)c3c(C)noc3C)C2)c2cccc(=O)n21
InChIInChI=1S/C19H25N3O4S/c1-4-6-16-14-9-15(17-7-5-8-18(23)22(16)17)11-21(10-14)27(24,25)19-12(2)20-26-13(19)3/h5,7-8,14-16H,4,6,9-11H2,1-3H3/t14-,15+,16-/m0/s1
InChIKeyGHMVIPPAQGJECO-XHSDSOJGSA-N
XLogP2.60
TPSA85.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,8S,9S)-11-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,8S,9S)-8-(3-methylbutyl)-11-morpholin-4-ylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164694165
(1R,8S,9S)-11-(cyclobutanecarbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163314356
(1R,8S,9S)-11-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164695471
(1R,8S,9S)-11-[(1-methylpyrrolo[2,3-b]pyridin-3-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 164688574
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-amine
CID 65245066
(1R,8S,9S)-8-propyl-11-[4-(tetrazol-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163307666
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 26545041
3,5-dimethyl-4-(3-phenylazepan-1-yl)sulfonyl-1,2-oxazole
CID 90608649
4-[4-(2,6-dichlorophenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 113080468
(3aS,6aS)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 146040551
3,5-dimethyl-4-[[2-(1-methylbenzimidazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole
CID 154581532
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidine-3-carboxylic acid
CID 62707263

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S)-11-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8S,9S)-11-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163312706) is (1R,8S,9S)-11-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8S,9S)-11-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8S,9S)-11-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCC[C@H]1[C@H]2C[C@H](CN(S(=O)(=O)c3c(C)noc3C)C2)c2cccc(=O)n21.
What is the InChIKey of (1R,8S,9S)-11-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is GHMVIPPAQGJECO-XHSDSOJGSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-4-6-16-14-9-15(17-7-5-8-18(23)22(16)17)11-21(10-14)27(24,25)19-12(2)20-26-13(19)3/h5,7-8,14-16H,4,6,9-11H2,1-3H3/t14-,15+,16-/m0/s1.
What are the key properties of (1R,8S,9S)-11-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8S,9S)-11-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 391.49 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S)-11-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163312706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).