(2S,6R)-3,5-dibenzyl-8-bromo-8lambda4-thia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one

C22H25BrN2OS — CID 15508114

IUPAC(2S,6R)-3,5-dibenzyl-8-bromo-8lambda4-thia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one
SMILESO=C1N(Cc2ccccc2)[C@@H]2C3CCCS3(Br)C[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C22H25BrN2OS/c23-27-13-7-12-20(27)21-19(16-27)24(14-17-8-3-1-4-9-17)22(26)25(21)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/t19-,20?,21-/m0/s1
InChIKeyAWMVTFPOTHZTBO-YSTUSHMSSA-N
MW445.43 g/mol
LogP5.15
Rot. Bonds4

About (2S,6R)-3,5-dibenzyl-8-bromo-8lambda4-thia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one

(2S,6R)-3,5-dibenzyl-8-bromo-8lambda4-thia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one (PubChem CID 15508114) has the molecular formula C22H25BrN2OS and a molecular weight of 445.43 g/mol. Its IUPAC name is (2S,6R)-3,5-dibenzyl-8-bromo-8lambda4-thia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one.

Molecular Properties

Compound Name(2S,6R)-3,5-dibenzyl-8-bromo-8lambda4-thia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one
PubChem CID15508114
Molecular FormulaC22H25BrN2OS
Molecular Weight445.43 g/mol
Exact Mass444.09
IUPAC Name(2S,6R)-3,5-dibenzyl-8-bromo-8lambda4-thia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one
SMILESO=C1N(Cc2ccccc2)[C@@H]2C3CCCS3(Br)C[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C22H25BrN2OS/c23-27-13-7-12-20(27)21-19(16-27)24(14-17-8-3-1-4-9-17)22(26)25(21)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/t19-,20?,21-/m0/s1
InChIKeyAWMVTFPOTHZTBO-YSTUSHMSSA-N
XLogP5.15
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.43
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

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CID 86091539
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CID 11771694
1,3-dibenzyl-4-hydroxy-3a,4,6,6a-tetrahydrofuro[3,4-d]imidazol-2-one
CID 14776783
(4aS,7aS)-1,3-dibenzyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-2-one
CID 102209940
(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
CID 14190975
(4aR,7aS)-1-benzyl-3-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidine-2,4-dione
CID 10853143
(3aS)-1,3-dibenzyl-6,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,4-dione
CID 149229260
3-benzyl-4-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 101352967
(3R,3aS,7aR)-1-benzyl-3-chloro-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 102256466
(3aR,7R)-3-benzyl-7-iodo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 102179985
(3aS,6aS)-1,3-dibenzyl-3a-phenyl-4,5,6,6a-tetrahydrocyclopenta[d]imidazol-2-one
CID 101379088
1-benzyl-3,3-dimethyl-3a,4,5,6,7,7a-hexahydroindol-2-one
CID 71490768

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-3,5-dibenzyl-8-bromo-8lambda4-thia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one?
The IUPAC name of (2S,6R)-3,5-dibenzyl-8-bromo-8lambda4-thia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one (CID 15508114) is (2S,6R)-3,5-dibenzyl-8-bromo-8lambda4-thia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one.
What is the SMILES notation for (2S,6R)-3,5-dibenzyl-8-bromo-8lambda4-thia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one?
The canonical SMILES for (2S,6R)-3,5-dibenzyl-8-bromo-8lambda4-thia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one is O=C1N(Cc2ccccc2)[C@@H]2C3CCCS3(Br)C[C@@H]2N1Cc1ccccc1.
What is the InChIKey of (2S,6R)-3,5-dibenzyl-8-bromo-8lambda4-thia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one?
The InChIKey is AWMVTFPOTHZTBO-YSTUSHMSSA-N. The full InChI is InChI=1S/C22H25BrN2OS/c23-27-13-7-12-20(27)21-19(16-27)24(14-17-8-3-1-4-9-17)22(26)25(21)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/t19-,20?,21-/m0/s1.
What are the key properties of (2S,6R)-3,5-dibenzyl-8-bromo-8lambda4-thia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one?
(2S,6R)-3,5-dibenzyl-8-bromo-8lambda4-thia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one has a molecular weight of 445.43 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-3,5-dibenzyl-8-bromo-8lambda4-thia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one is sourced from PubChem (CID 15508114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).