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

C20H20BrN3O3 — CID 71729882

IUPAC(6S,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-(2-pyridin-2-ylacetyl)-1,4-diazabicyclo[4.2.0]octan-2-one
SMILESO=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@H]2C1
InChIInChI=1S/C20H20BrN3O3/c21-14-6-4-13(5-7-14)20-16-10-23(11-19(27)24(16)17(20)12-25)18(26)9-15-3-1-2-8-22-15/h1-8,16-17,20,25H,9-12H2/t16-,17-,20+/m1/s1
InChIKeyCFCGWUVODQEKQN-HLIPFELVSA-N
MW430.30 g/mol
LogP1.58
Rot. Bonds4

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

(6S,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-(2-pyridin-2-ylacetyl)-1,4-diazabicyclo[4.2.0]octan-2-one (PubChem CID 71729882) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is (6S,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-(2-pyridin-2-ylacetyl)-1,4-diazabicyclo[4.2.0]octan-2-one.

Molecular Properties

Compound Name(6S,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-(2-pyridin-2-ylacetyl)-1,4-diazabicyclo[4.2.0]octan-2-one
PubChem CID71729882
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC Name(6S,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-(2-pyridin-2-ylacetyl)-1,4-diazabicyclo[4.2.0]octan-2-one
SMILESO=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@H]2C1
InChIInChI=1S/C20H20BrN3O3/c21-14-6-4-13(5-7-14)20-16-10-23(11-19(27)24(16)17(20)12-25)18(26)9-15-3-1-2-8-22-15/h1-8,16-17,20,25H,9-12H2/t16-,17-,20+/m1/s1
InChIKeyCFCGWUVODQEKQN-HLIPFELVSA-N
XLogP1.58
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-(2-pyridin-2-ylacetyl)-1,4-diazabicyclo[4.2.0]octan-2-one?
The IUPAC name of (6S,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-(2-pyridin-2-ylacetyl)-1,4-diazabicyclo[4.2.0]octan-2-one (CID 71729882) is (6S,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-(2-pyridin-2-ylacetyl)-1,4-diazabicyclo[4.2.0]octan-2-one.
What is the SMILES notation for (6S,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-(2-pyridin-2-ylacetyl)-1,4-diazabicyclo[4.2.0]octan-2-one?
The canonical SMILES for (6S,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-(2-pyridin-2-ylacetyl)-1,4-diazabicyclo[4.2.0]octan-2-one is O=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@H]2C1.
What is the InChIKey of (6S,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-(2-pyridin-2-ylacetyl)-1,4-diazabicyclo[4.2.0]octan-2-one?
The InChIKey is CFCGWUVODQEKQN-HLIPFELVSA-N. The full InChI is InChI=1S/C20H20BrN3O3/c21-14-6-4-13(5-7-14)20-16-10-23(11-19(27)24(16)17(20)12-25)18(26)9-15-3-1-2-8-22-15/h1-8,16-17,20,25H,9-12H2/t16-,17-,20+/m1/s1.
What are the key properties of (6S,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-(2-pyridin-2-ylacetyl)-1,4-diazabicyclo[4.2.0]octan-2-one?
(6S,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-(2-pyridin-2-ylacetyl)-1,4-diazabicyclo[4.2.0]octan-2-one has a molecular weight of 430.30 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-(2-pyridin-2-ylacetyl)-1,4-diazabicyclo[4.2.0]octan-2-one is sourced from PubChem (CID 71729882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).