(6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one

C16H19BrN2O3 — CID 71729917

IUPAC(6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one
SMILESCCC(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(Br)cc1)[C@@H]2CO
InChIInChI=1S/C16H19BrN2O3/c1-2-14(21)18-7-12-16(10-3-5-11(17)6-4-10)13(9-20)19(12)15(22)8-18/h3-6,12-13,16,20H,2,7-9H2,1H3/t12-,13+,16-/m1/s1
InChIKeyXITKKENJUVUJDH-DVOMOZLQSA-N
MW367.24 g/mol
LogP1.36
Rot. Bonds3

About (6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one

(6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one (PubChem CID 71729917) has the molecular formula C16H19BrN2O3 and a molecular weight of 367.24 g/mol. Its IUPAC name is (6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one.

Molecular Properties

Compound Name(6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one
PubChem CID71729917
Molecular FormulaC16H19BrN2O3
Molecular Weight367.24 g/mol
Exact Mass366.06
IUPAC Name(6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one
SMILESCCC(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(Br)cc1)[C@@H]2CO
InChIInChI=1S/C16H19BrN2O3/c1-2-14(21)18-7-12-16(10-3-5-11(17)6-4-10)13(9-20)19(12)15(22)8-18/h3-6,12-13,16,20H,2,7-9H2,1H3/t12-,13+,16-/m1/s1
InChIKeyXITKKENJUVUJDH-DVOMOZLQSA-N
XLogP1.36
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6R,7R,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
CID 60191269
N-[[(2S,3S,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-2-(4-morpholinyl)acetamide
CID 54651268
1-[(8R,9R,10R)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-morpholinyl)ethanone
CID 54666510
[(8R,9R,10R)-9-(4-bromophenyl)-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667093
(6S,7R,8S)-7-(4-bromophenyl)-4-[(4-fluorophenyl)methyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
CID 60185808
(6S,7R,8R)-7-(4-bromophenyl)-4-[(4-fluorophenyl)methyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one
CID 60185809
(6S,7S,8R)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one
CID 60185864
(6S,7R,8R)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one
CID 60185865
(6R,7S,8S)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one
CID 60186063
(6R,7S,8R)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one
CID 60186065
(6S,7R,8S)-7-[4-(2-fluorophenyl)phenyl]-8-(hydroxymethyl)-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one
CID 60186066
(6R,7R,8R)-8-(hydroxymethyl)-7-[4-(3-phenylprop-1-ynyl)phenyl]-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one
CID 60190758

Frequently Asked Questions

What is the IUPAC name of (6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one?
The IUPAC name of (6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one (CID 71729917) is (6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one.
What is the SMILES notation for (6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one?
The canonical SMILES for (6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one is CCC(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(Br)cc1)[C@@H]2CO.
What is the InChIKey of (6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one?
The InChIKey is XITKKENJUVUJDH-DVOMOZLQSA-N. The full InChI is InChI=1S/C16H19BrN2O3/c1-2-14(21)18-7-12-16(10-3-5-11(17)6-4-10)13(9-20)19(12)15(22)8-18/h3-6,12-13,16,20H,2,7-9H2,1H3/t12-,13+,16-/m1/s1.
What are the key properties of (6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one?
(6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one has a molecular weight of 367.24 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one is sourced from PubChem (CID 71729917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).