(1,1-dioxothian-4-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone

C21H28N2O3S — CID 133117813

IUPAC(1,1-dioxothian-4-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1C[C@H](c2ccccc2)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C21H28N2O3S/c24-21(17-8-12-27(25,26)13-9-17)23-14-18(15-4-2-1-3-5-15)20-19(23)16-6-10-22(20)11-7-16/h1-5,16-20H,6-14H2/t18-,19+,20+/m1/s1
InChIKeyGZBWKIGUQYXJDV-AABGKKOBSA-N
MW388.53 g/mol
LogP1.90
Rot. Bonds2

About (1,1-dioxothian-4-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone

(1,1-dioxothian-4-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone (PubChem CID 133117813) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
PubChem CID133117813
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name(1,1-dioxothian-4-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1C[C@H](c2ccccc2)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C21H28N2O3S/c24-21(17-8-12-27(25,26)13-9-17)23-14-18(15-4-2-1-3-5-15)20-19(23)16-6-10-22(20)11-7-16/h1-5,16-20H,6-14H2/t18-,19+,20+/m1/s1
InChIKeyGZBWKIGUQYXJDV-AABGKKOBSA-N
XLogP1.90
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione
CID 56871604
2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione
CID 56880211
3-amino-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 56878306
3-amino-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 133127112
3-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 133132915
[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-hydroxycyclohexyl)methanone
CID 56906481
[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone
CID 133122918
(2-methylpyrimidin-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133131183
[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 133113157
(2-cyclopropylpyrimidin-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133117877
(5-ethyl-4-methylpyrazolidin-3-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133118198
(2S,3S,6S)-3-(4-fluorophenyl)-N-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133139255

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone (CID 133117813) is (1,1-dioxothian-4-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone is O=C(C1CCS(=O)(=O)CC1)N1C[C@H](c2ccccc2)[C@H]2[C@@H]1C1CCN2CC1.
What is the InChIKey of (1,1-dioxothian-4-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The InChIKey is GZBWKIGUQYXJDV-AABGKKOBSA-N. The full InChI is InChI=1S/C21H28N2O3S/c24-21(17-8-12-27(25,26)13-9-17)23-14-18(15-4-2-1-3-5-15)20-19(23)16-6-10-22(20)11-7-16/h1-5,16-20H,6-14H2/t18-,19+,20+/m1/s1.
What are the key properties of (1,1-dioxothian-4-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
(1,1-dioxothian-4-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone has a molecular weight of 388.53 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone is sourced from PubChem (CID 133117813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).